 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Cis_Neu_CuCl_3.com
 Output=ala_RS_Cis_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-5903.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      5904.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                26-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jul 26 15:20:56 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Ala_RS_Cis_Neu_CuCl_3
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.02542   2.49138  -0.11464 
 C                    -2.32242   1.15968  -0.80425 
 H                    -2.90119   2.86566   0.40337 
 H                    -1.74258   3.22426  -0.86247 
 H                    -1.21698   2.38298   0.60117 
 C                    -2.73723   0.13615   0.22751 
 O                    -1.96566  -0.72872   0.60799 
 O                    -3.92593   0.19317   0.75472 
 H                    -4.48475   0.87823   0.3796 
 N                    -1.12386   0.63063  -1.47201 
 H                    -1.65458   1.00468   0.08905 
 H                    -1.38868   0.11432  -2.30061 
 H                    -0.55215   1.39463  -1.80168 
 H                     2.2447    1.50771  -1.23688 
 C                     2.46932   0.69057  -0.5539 
 H                     4.30064   0.13142  -1.50939 
 H                     4.52318   1.38185  -0.31805 
 C                     3.97768   0.46754  -0.53038 
 H                     2.20879  -1.33685  -0.71218 
 O                     0.824     0.70208   1.19061 
 C                     1.88477   1.1205    0.78393 
 N                     1.73584  -0.49646  -1.01981 
 H                     1.74871  -0.52584  -2.02961 
 O                     2.53401   2.01435   1.49225 
 H                     4.25427  -0.28301   0.20379 
 H                     3.36502   2.28802   1.09999 
 Cu                   -0.14173  -0.74302  -0.25065 
 Cl                    0.31695  -2.85569   0.46453 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          16          16           1          14
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740
 NucSpn=           0           0           1           1           1           0           0           0           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1          12           1           1          12           1          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146
 NucSpn=           1           1           1           1           0           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=          12          14           1          16           1           1          63          35
 AtmWgt=  12.0000000  14.0030740   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           0           2           1           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    0.0000000   0.4037610   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   6.0000000   7.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Mon Jul 26 15:20:56 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5288         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0842         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0846         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0852         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5114         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.4705         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.1261         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.2199         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.3016         calculate D2E/DX2 analytically  !
 ! R10   R(7,27)                 2.016          calculate D2E/DX2 analytically  !
 ! R11   R(8,9)                  0.9604         calculate D2E/DX2 analytically  !
 ! R12   R(10,12)                1.0116         calculate D2E/DX2 analytically  !
 ! R13   R(10,13)                1.0096         calculate D2E/DX2 analytically  !
 ! R14   R(10,27)                2.084          calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                1.0884         calculate D2E/DX2 analytically  !
 ! R16   R(15,18)                1.5249         calculate D2E/DX2 analytically  !
 ! R17   R(15,21)                1.5219         calculate D2E/DX2 analytically  !
 ! R18   R(15,22)                1.4711         calculate D2E/DX2 analytically  !
 ! R19   R(16,18)                1.0843         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.0856         calculate D2E/DX2 analytically  !
 ! R21   R(18,25)                1.0857         calculate D2E/DX2 analytically  !
 ! R22   R(19,22)                1.0122         calculate D2E/DX2 analytically  !
 ! R23   R(20,21)                1.2107         calculate D2E/DX2 analytically  !
 ! R24   R(21,24)                1.3123         calculate D2E/DX2 analytically  !
 ! R25   R(22,23)                1.0103         calculate D2E/DX2 analytically  !
 ! R26   R(22,27)                2.0439         calculate D2E/DX2 analytically  !
 ! R27   R(24,26)                0.9588         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                2.2771         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              111.0583         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.1622         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.8085         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.8678         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.7291         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              109.1485         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              109.5906         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             111.0934         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)              69.3195         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             106.8616         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)              61.8358         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)             80.0562         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              121.2967         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              119.8343         calculate D2E/DX2 analytically  !
 ! A15   A(7,6,8)              118.8394         calculate D2E/DX2 analytically  !
 ! A16   A(6,7,27)             116.3869         calculate D2E/DX2 analytically  !
 ! A17   A(6,8,9)              113.8562         calculate D2E/DX2 analytically  !
 ! A18   A(2,10,12)            110.0122         calculate D2E/DX2 analytically  !
 ! A19   A(2,10,13)            109.7302         calculate D2E/DX2 analytically  !
 ! A20   A(2,10,27)            110.801          calculate D2E/DX2 analytically  !
 ! A21   A(12,10,13)           105.4871         calculate D2E/DX2 analytically  !
 ! A22   A(12,10,27)           105.4858         calculate D2E/DX2 analytically  !
 ! A23   A(13,10,27)           115.0433         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,18)           108.8815         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,21)           105.0846         calculate D2E/DX2 analytically  !
 ! A26   A(14,15,22)           107.7078         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,21)           114.058          calculate D2E/DX2 analytically  !
 ! A28   A(18,15,22)           112.3365         calculate D2E/DX2 analytically  !
 ! A29   A(21,15,22)           108.3509         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,16)           109.0273         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,17)           112.1385         calculate D2E/DX2 analytically  !
 ! A32   A(15,18,25)           111.3159         calculate D2E/DX2 analytically  !
 ! A33   A(16,18,17)           106.7377         calculate D2E/DX2 analytically  !
 ! A34   A(16,18,25)           108.6848         calculate D2E/DX2 analytically  !
 ! A35   A(17,18,25)           108.7798         calculate D2E/DX2 analytically  !
 ! A36   A(15,21,20)           122.288          calculate D2E/DX2 analytically  !
 ! A37   A(15,21,24)           118.4793         calculate D2E/DX2 analytically  !
 ! A38   A(20,21,24)           119.1809         calculate D2E/DX2 analytically  !
 ! A39   A(15,22,19)           109.9203         calculate D2E/DX2 analytically  !
 ! A40   A(15,22,23)           109.4914         calculate D2E/DX2 analytically  !
 ! A41   A(15,22,27)           115.8596         calculate D2E/DX2 analytically  !
 ! A42   A(19,22,23)           105.8827         calculate D2E/DX2 analytically  !
 ! A43   A(19,22,27)           102.3974         calculate D2E/DX2 analytically  !
 ! A44   A(23,22,27)           112.6014         calculate D2E/DX2 analytically  !
 ! A45   A(21,24,26)           113.7265         calculate D2E/DX2 analytically  !
 ! A46   A(7,27,10)             79.5467         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             93.1559         calculate D2E/DX2 analytically  !
 ! A48   A(10,27,22)            97.6345         calculate D2E/DX2 analytically  !
 ! A49   A(10,27,28)           152.9387         calculate D2E/DX2 analytically  !
 ! A50   A(22,27,28)            92.5834         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,22,10,-1)      177.1813         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,22,10,-2)      172.5295         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -60.3776         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)          -178.2354         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)          -108.3219         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)           -179.1846         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)            62.9576         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           132.8711         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             60.5802         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -57.2776         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)            12.6359         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)           -102.9084         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             75.0917         calculate D2E/DX2 analytically  !
 ! D12   D(10,2,6,7)            17.5581         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,8)          -164.4419         calculate D2E/DX2 analytically  !
 ! D14   D(11,2,6,7)           -50.9145         calculate D2E/DX2 analytically  !
 ! D15   D(11,2,6,8)           127.0855         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,10,12)         -147.7957         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,10,13)          -32.1677         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,10,27)           95.9518         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,10,12)           92.7035         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,10,13)         -151.6684         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,10,27)          -23.549          calculate D2E/DX2 analytically  !
 ! D22   D(11,2,10,12)         149.0711         calculate D2E/DX2 analytically  !
 ! D23   D(11,2,10,13)         -95.3009         calculate D2E/DX2 analytically  !
 ! D24   D(11,2,10,27)          32.8186         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,7,27)            -1.6618         calculate D2E/DX2 analytically  !
 ! D26   D(8,6,7,27)          -179.6813         calculate D2E/DX2 analytically  !
 ! D27   D(2,6,8,9)              4.1825         calculate D2E/DX2 analytically  !
 ! D28   D(7,6,8,9)           -177.7684         calculate D2E/DX2 analytically  !
 ! D29   D(6,7,27,10)          -10.0068         calculate D2E/DX2 analytically  !
 ! D30   D(6,7,27,28)         -163.7412         calculate D2E/DX2 analytically  !
 ! D31   D(2,10,27,7)           19.0498         calculate D2E/DX2 analytically  !
 ! D32   D(2,10,27,22)        -153.4797         calculate D2E/DX2 analytically  !
 ! D33   D(2,10,27,28)          95.2764         calculate D2E/DX2 analytically  !
 ! D34   D(12,10,27,7)         -99.9706         calculate D2E/DX2 analytically  !
 ! D35   D(12,10,27,22)         87.4998         calculate D2E/DX2 analytically  !
 ! D36   D(12,10,27,28)        -23.7441         calculate D2E/DX2 analytically  !
 ! D37   D(13,10,27,7)         144.2262         calculate D2E/DX2 analytically  !
 ! D38   D(13,10,27,22)        -28.3033         calculate D2E/DX2 analytically  !
 ! D39   D(13,10,27,28)       -139.5472         calculate D2E/DX2 analytically  !
 ! D40   D(14,15,18,16)        -65.0111         calculate D2E/DX2 analytically  !
 ! D41   D(14,15,18,17)         52.9704         calculate D2E/DX2 analytically  !
 ! D42   D(14,15,18,25)        175.0995         calculate D2E/DX2 analytically  !
 ! D43   D(21,15,18,16)        177.9947         calculate D2E/DX2 analytically  !
 ! D44   D(21,15,18,17)        -64.0238         calculate D2E/DX2 analytically  !
 ! D45   D(21,15,18,25)         58.1053         calculate D2E/DX2 analytically  !
 ! D46   D(22,15,18,16)         54.2022         calculate D2E/DX2 analytically  !
 ! D47   D(22,15,18,17)        172.1837         calculate D2E/DX2 analytically  !
 ! D48   D(22,15,18,25)        -65.6872         calculate D2E/DX2 analytically  !
 ! D49   D(14,15,21,20)        100.6195         calculate D2E/DX2 analytically  !
 ! D50   D(14,15,21,24)        -76.74           calculate D2E/DX2 analytically  !
 ! D51   D(18,15,21,20)       -140.2122         calculate D2E/DX2 analytically  !
 ! D52   D(18,15,21,24)         42.4282         calculate D2E/DX2 analytically  !
 ! D53   D(22,15,21,20)        -14.2971         calculate D2E/DX2 analytically  !
 ! D54   D(22,15,21,24)        168.3433         calculate D2E/DX2 analytically  !
 ! D55   D(14,15,22,19)        154.2711         calculate D2E/DX2 analytically  !
 ! D56   D(14,15,22,23)         38.3552         calculate D2E/DX2 analytically  !
 ! D57   D(14,15,22,27)        -90.2981         calculate D2E/DX2 analytically  !
 ! D58   D(18,15,22,19)         34.3735         calculate D2E/DX2 analytically  !
 ! D59   D(18,15,22,23)        -81.5424         calculate D2E/DX2 analytically  !
 ! D60   D(18,15,22,27)        149.8042         calculate D2E/DX2 analytically  !
 ! D61   D(21,15,22,19)        -92.5417         calculate D2E/DX2 analytically  !
 ! D62   D(21,15,22,23)        151.5424         calculate D2E/DX2 analytically  !
 ! D63   D(21,15,22,27)         22.889          calculate D2E/DX2 analytically  !
 ! D64   D(15,21,24,26)         -2.7975         calculate D2E/DX2 analytically  !
 ! D65   D(20,21,24,26)        179.7591         calculate D2E/DX2 analytically  !
 ! D66   D(15,22,27,10)         79.0627         calculate D2E/DX2 analytically  !
 ! D67   D(15,22,27,28)       -126.0537         calculate D2E/DX2 analytically  !
 ! D68   D(19,22,27,10)       -161.3194         calculate D2E/DX2 analytically  !
 ! D69   D(19,22,27,28)         -6.4359         calculate D2E/DX2 analytically  !
 ! D70   D(23,22,27,10)        -48.0522         calculate D2E/DX2 analytically  !
 ! D71   D(23,22,27,28)        106.8313         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    161 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:20:56 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.025420    2.491380   -0.114640
      2          6           0       -2.322420    1.159680   -0.804250
      3          1           0       -2.901190    2.865660    0.403370
      4          1           0       -1.742580    3.224260   -0.862470
      5          1           0       -1.216980    2.382980    0.601170
      6          6           0       -2.737230    0.136150    0.227510
      7          8           0       -1.965660   -0.728720    0.607990
      8          8           0       -3.925930    0.193170    0.754720
      9          1           0       -4.484750    0.878230    0.379600
     10          7           0       -1.123860    0.630630   -1.472010
     11          1           0       -1.654580    1.004680    0.089050
     12          1           0       -1.388680    0.114320   -2.300610
     13          1           0       -0.552150    1.394630   -1.801680
     14          1           0        2.244700    1.507710   -1.236880
     15          6           0        2.469320    0.690570   -0.553900
     16          1           0        4.300640    0.131420   -1.509390
     17          1           0        4.523180    1.381850   -0.318050
     18          6           0        3.977680    0.467540   -0.530380
     19          1           0        2.208790   -1.336850   -0.712180
     20          8           0        0.824000    0.702080    1.190610
     21          6           0        1.884770    1.120500    0.783930
     22          7           0        1.735840   -0.496460   -1.019810
     23          1           0        1.748710   -0.525840   -2.029610
     24          8           0        2.534010    2.014350    1.492250
     25          1           0        4.254270   -0.283010    0.203790
     26          1           0        3.365020    2.288020    1.099990
     27         29           0       -0.141730   -0.743020   -0.250650
     28         17           0        0.316950   -2.855690    0.464530
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528789   0.000000
     3  H    1.084155   2.168799   0.000000
     4  H    1.084602   2.145249   1.753089   0.000000
     5  H    1.085223   2.166487   1.763142   1.768120   0.000000
     6  C    2.484119   1.511360   2.740079   3.422544   2.738435
     7  O    3.300729   2.384901   3.719765   4.223514   3.200507
     8  O    3.106364   2.436344   2.883703   4.070605   3.486726
     9  H    2.982420   2.481207   2.541280   3.816555   3.604398
    10  N    2.473389   1.470491   3.416330   2.735191   2.716151
    11  H    1.545732   1.126064   2.261875   2.416541   1.534103
    12  H    3.291552   2.050303   4.143557   3.444593   3.687360
    13  H    2.493890   2.045464   3.541774   2.376296   2.681888
    14  H    4.523379   4.600748   5.569078   4.357193   4.015937
    15  C    4.861950   4.821153   5.872798   4.924927   4.217493
    16  H    6.894474   6.739396   7.937322   6.819433   6.322034
    17  H    6.645043   6.866439   7.605485   6.553672   5.898870
    18  C    6.348699   6.343920   7.344503   6.358550   5.651001
    19  H    5.739419   5.174264   6.709504   6.036525   5.224741
    20  O    3.608943   3.753508   4.379254   4.142929   2.708960
    21  C    4.239850   4.497143   5.108407   4.504898   3.353820
    22  N    4.888108   4.388478   5.901808   5.095873   4.431467
    23  H    5.197575   4.573465   6.248459   5.254957   4.917068
    24  O    4.857783   5.439603   5.608189   5.029693   3.872962
    25  H    6.872637   6.808109   7.820138   7.028518   6.099179
    26  H    5.529333   6.102971   6.331219   5.551160   4.610050
    27  Cu   3.745415   2.946549   4.589655   4.321615   3.413742
    28  Cl   5.866284   4.969836   6.564603   6.555027   5.460337
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219871   0.000000
     8  O    1.301618   2.171191   0.000000
     9  H    1.904637   2.996709   0.960366   0.000000
    10  N    2.394962   2.623520   3.605731   3.845172   0.000000
    11  H    1.394864   1.835959   2.502138   2.847854   1.690706
    12  H    2.865389   3.082787   3.972266   4.165661   1.011575
    13  H    3.236659   3.509008   4.400123   4.526587   1.009570
    14  H    5.370777   5.111976   6.615978   6.949442   3.488804
    15  C    5.293973   4.799315   6.546687   7.018955   3.709105
    16  H    7.249032   6.670057   8.532670   9.017155   5.447551
    17  H    7.386674   6.886008   8.599492   9.048931   5.812488
    18  C    6.765666   6.168486   8.012104   8.521118   5.190277
    19  H    5.245556   4.420261   6.490574   7.134567   3.943967
    20  O    3.732318   3.188861   4.796960   5.373229   3.299820
    21  C    4.758301   4.275088   5.884304   6.386937   3.792241
    22  N    4.686615   4.050281   5.973289   6.522566   3.106880
    23  H    5.065223   4.560114   6.361683   6.828743   3.146426
    24  O    5.737000   5.343536   6.752146   7.196649   4.907294
    25  H    7.004094   6.248965   8.212548   8.817588   5.706779
    26  H    6.529106   6.144830   7.593784   8.007831   5.432510
    27  Cu   2.781762   2.015983   4.025840   4.678407   2.084038
    28  Cl   4.281974   3.123282   5.232761   6.083231   4.240348
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.563965   0.000000
    13  H    2.223122   1.608697   0.000000
    14  H    4.149158   4.034168   2.855548   0.000000
    15  C    4.185523   4.274017   3.343940   1.088409   0.000000
    16  H    6.227539   5.744100   5.023017   2.489041   2.139940
    17  H    6.202637   6.362960   5.287750   2.459992   2.179870
    18  C    5.691622   5.661828   4.795316   2.141101   1.524941
    19  H    4.588067   4.191753   4.033706   2.892771   2.050210
    20  O    2.729168   4.174929   3.365593   2.925771   2.398025
    21  C    3.608777   4.608933   3.563580   2.088816   1.521949
    22  N    3.870134   3.431636   3.069599   2.079124   1.471090
    23  H    4.291106   3.213481   3.005680   2.238248   2.043686
    24  O    4.531301   5.777837   4.556140   2.790795   2.437890
    25  H    6.048621   6.186499   5.471568   3.052962   2.169792
    26  H    5.278764   6.235921   4.956012   2.706467   2.467687
    27  Cu   2.336358   2.547990   2.672768   3.425417   2.994115
    28  Cl   4.350905   4.401833   4.894514   5.064610   4.271517
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741376   0.000000
    18  C    1.084316   1.085641   0.000000
    19  H    2.677162   3.592084   2.533347   0.000000
    20  O    4.438770   4.052416   3.600349   3.113758   0.000000
    21  C    3.474770   2.871214   2.556177   2.895152   1.210660
    22  N    2.685539   3.433625   2.488912   1.012212   2.674679
    23  H    2.686069   3.777089   2.864053   1.614011   3.568290
    24  O    3.959324   2.762977   2.927087   4.024403   2.176505
    25  H    1.763204   1.765330   1.085741   2.476604   3.702832
    26  H    3.512146   2.042870   2.519446   4.214322   2.996698
    27  Cu   4.699332   5.126500   4.302702   2.467912   2.257915
    28  Cl   5.356209   6.021756   5.043277   2.696401   3.666336
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426977   0.000000
    23  H    3.262661   1.010309   0.000000
    24  O    1.312325   3.640287   4.412795   0.000000
    25  H    2.814415   2.808068   3.365245   3.145995   0.000000
    26  H    1.911580   3.860195   4.508288   0.958823   2.864286
    27  Cu   2.941048   2.043934   2.604924   4.219049   4.443303
    28  Cl   4.286043   3.127696   3.701199   5.448748   4.710537
                   26         27         28
    26  H    0.000000
    27  Cu   4.827911   0.000000
    28  Cl   6.012678   2.277113   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.016128   -2.506683    0.170901
      2          6           0       -2.316441   -1.170097    0.849536
      3          1           0       -2.893943   -2.892673   -0.334909
      4          1           0       -1.720883   -3.229691    0.923531
      5          1           0       -1.215268   -2.399838   -0.553611
      6          6           0       -2.748454   -0.160366   -0.188740
      7          8           0       -1.986886    0.706098   -0.585399
      8          8           0       -3.941602   -0.231492   -0.704055
      9          1           0       -4.491811   -0.916669   -0.316622
     10          7           0       -1.115591   -0.625449    1.500431
     11          1           0       -1.658181   -1.019519   -0.051597
     12          1           0       -1.376413   -0.102512    2.326138
     13          1           0       -0.535196   -1.381812    1.832526
     14          1           0        2.256982   -1.480407    1.242463
     15          6           0        2.469150   -0.668783    0.549004
     16          1           0        4.305195   -0.086453    1.481298
     17          1           0        4.525741   -1.347521    0.300850
     18          6           0        3.975538   -0.435048    0.508905
     19          1           0        2.195187    1.358222    0.688848
     20          8           0        0.807645   -0.710347   -1.179637
     21          6           0        1.875242   -1.116804   -0.778731
     22          7           0        1.731353    0.517652    1.009584
     23          1           0        1.753491    0.557596    2.018861
     24          8           0        2.524368   -2.013208   -1.483920
     25          1           0        4.239682    0.309838   -0.235544
     26          1           0        3.361020   -2.276746   -1.096748
     27         29           0       -0.155125    0.742564    0.255738
     28         17           0        0.281238    2.850981   -0.485481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6875233      0.3921438      0.3009011
 Leave Link  202 at Mon Jul 26 15:20:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1586.4558464076 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2119
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    287.551 Ang**2
 GePol: Cavity volume                                =    301.552 Ang**3
 Leave Link  301 at Mon Jul 26 15:20:56 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.11D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:20:57 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:20:57 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.87264554415    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jul 26 15:20:59 2021, MaxMem=  4294967296 cpu:        31.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13470483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2114.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   1494    430.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2101.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-13 for   1380   1274.
 E= -2744.93456422800    
 DIIS: error= 6.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.93456422800     IErMin= 1 ErrMin= 6.24D-02
 ErrMax= 6.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D+01 BMatP= 1.97D+01
 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.479 Goal=   None    Shift=    0.000
 Gap=     1.461 Goal=   None    Shift=    0.000
 GapD=   -0.479 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=7.85D-01 MaxDP=9.57D+01              OVMax= 9.19D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.50D-02    CP:  1.52D+00
 E= -2745.64719898204     Delta-E=       -0.712634754041 Rises=F Damp=T
 DIIS: error= 3.95D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.64719898204     IErMin= 2 ErrMin= 3.95D-02
 ErrMax= 3.95D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D+00 BMatP= 1.97D+01
 IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D+01 0.208D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.112 Goal=   None    Shift=    0.000
 RMSDP=8.64D-02 MaxDP=9.77D+00 DE=-7.13D-01 OVMax= 1.77D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.43D-02    CP:  1.15D+00  1.87D+00
 E= -2745.94340458667     Delta-E=       -0.296205604629 Rises=F Damp=F
 DIIS: error= 5.85D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2745.94340458667     IErMin= 2 ErrMin= 3.95D-02
 ErrMax= 5.85D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D+01 BMatP= 8.41D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.388D+00 0.197D-01 0.593D+00
 Coeff:      0.388D+00 0.197D-01 0.593D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.048 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=1.61D+01 DE=-2.96D-01 OVMax= 8.98D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-02    CP:  5.49D-01  3.11D-01  4.30D-01
 E= -2747.29990998962     Delta-E=       -1.356505402947 Rises=F Damp=F
 DIIS: error= 1.47D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.29990998962     IErMin= 4 ErrMin= 1.47D-02
 ErrMax= 1.47D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-01 BMatP= 8.41D+00
 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
 Coeff-Com: -0.710D+00 0.101D+01 0.600D-01 0.640D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.605D+00 0.861D+00 0.511D-01 0.693D+00
 Gap=     0.376 Goal=   None    Shift=    0.000
 Gap=     0.136 Goal=   None    Shift=    0.000
 RMSDP=2.27D-02 MaxDP=2.79D+00 DE=-1.36D+00 OVMax= 8.21D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.52D-03    CP:  5.55D-01  5.86D-01  6.42D-01  7.95D-01
 E= -2747.34648638992     Delta-E=       -0.046576400306 Rises=F Damp=F
 DIIS: error= 9.86D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.34648638992     IErMin= 5 ErrMin= 9.86D-03
 ErrMax= 9.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-01 BMatP= 7.56D-01
 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.86D-02
 Coeff-Com: -0.181D+00 0.245D+00-0.822D-02 0.437D+00 0.507D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.325D+00 0.675D+00
 Coeff:     -0.163D+00 0.221D+00-0.741D-02 0.426D+00 0.523D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.04D-02 MaxDP=1.31D+00 DE=-4.66D-02 OVMax= 9.91D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.95D-03    CP:  5.54D-01  4.61D-01  5.50D-01  8.98D-01  1.02D+00
 E= -2747.39215334014     Delta-E=       -0.045666950218 Rises=F Damp=F
 DIIS: error= 1.31D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.39215334014     IErMin= 6 ErrMin= 1.31D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-03 BMatP= 3.78D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com: -0.712D-02 0.541D-02 0.146D-02 0.670D-01 0.100D+00 0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.703D-02 0.534D-02 0.144D-02 0.661D-01 0.989D-01 0.835D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.26D-03 MaxDP=3.08D-01 DE=-4.57D-02 OVMax= 3.50D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.88D-04    CP:  5.62D-01  4.80D-01  5.62D-01  8.95D-01  1.10D+00
                    CP:  1.30D+00
 E= -2747.39485032026     Delta-E=       -0.002696980119 Rises=F Damp=F
 DIIS: error= 1.14D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.39485032026     IErMin= 7 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-03 BMatP= 5.96D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com: -0.588D-03-0.551D-03 0.121D-01-0.777D-01-0.110D+00 0.318D+00
 Coeff-Com:  0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.582D-03-0.544D-03 0.119D-01-0.768D-01-0.109D+00 0.315D+00
 Coeff:      0.860D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.10D-03 MaxDP=2.51D-01 DE=-2.70D-03 OVMax= 2.28D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.25D-04    CP:  5.66D-01  5.05D-01  5.81D-01  8.81D-01  1.10D+00
                    CP:  1.44D+00  1.29D+00
 E= -2747.39615104995     Delta-E=       -0.001300729688 Rises=F Damp=F
 DIIS: error= 4.95D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.39615104995     IErMin= 8 ErrMin= 4.95D-04
 ErrMax= 4.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-04 BMatP= 4.25D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03
 Coeff-Com: -0.102D-02 0.782D-03 0.632D-02-0.304D-01-0.302D-01-0.249D-02
 Coeff-Com:  0.221D+00 0.836D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D-02 0.778D-03 0.629D-02-0.302D-01-0.300D-01-0.248D-02
 Coeff:      0.220D+00 0.837D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.48D-01 DE=-1.30D-03 OVMax= 8.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.11D-04    CP:  5.69D-01  5.19D-01  5.91D-01  8.73D-01  1.10D+00
                    CP:  1.46D+00  1.45D+00  1.13D+00
 E= -2747.39638547352     Delta-E=       -0.000234423570 Rises=F Damp=F
 DIIS: error= 2.59D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.39638547352     IErMin= 9 ErrMin= 2.59D-04
 ErrMax= 2.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 9.18D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03
 Coeff-Com: -0.302D-02 0.397D-02 0.612D-03 0.139D-01 0.285D-01-0.106D+00
 Coeff-Com: -0.207D+00 0.314D+00 0.955D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.301D-02 0.396D-02 0.610D-03 0.139D-01 0.285D-01-0.106D+00
 Coeff:     -0.206D+00 0.313D+00 0.955D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.26D-04 MaxDP=1.15D-01 DE=-2.34D-04 OVMax= 5.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.99D-05    CP:  5.70D-01  5.28D-01  5.99D-01  8.66D-01  1.08D+00
                    CP:  1.43D+00  1.54D+00  1.25D+00  1.63D+00
 E= -2747.39646013992     Delta-E=       -0.000074666403 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.39646013992     IErMin=10 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 2.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-03 0.104D-02-0.119D-04 0.653D-02 0.105D-01-0.295D-01
 Coeff-Com: -0.765D-01 0.113D-01 0.287D+00 0.790D+00
 Coeff:     -0.808D-03 0.104D-02-0.119D-04 0.653D-02 0.105D-01-0.295D-01
 Coeff:     -0.765D-01 0.113D-01 0.287D+00 0.790D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.83D-02 DE=-7.47D-05 OVMax= 1.18D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.17D-05    CP:  5.70D-01  5.29D-01  6.00D-01  8.65D-01  1.07D+00
                    CP:  1.41D+00  1.55D+00  1.28D+00  1.76D+00  1.41D+00
 E= -2747.39646732876     Delta-E=       -0.000007188838 Rises=F Damp=F
 DIIS: error= 4.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.39646732876     IErMin=11 ErrMin= 4.34D-05
 ErrMax= 4.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 1.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-03-0.713D-03 0.487D-06-0.935D-03-0.314D-02 0.147D-01
 Coeff-Com:  0.239D-01-0.686D-01-0.139D+00 0.279D+00 0.894D+00
 Coeff:      0.500D-03-0.713D-03 0.487D-06-0.935D-03-0.314D-02 0.147D-01
 Coeff:      0.239D-01-0.686D-01-0.139D+00 0.279D+00 0.894D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.28D-05 MaxDP=1.10D-02 DE=-7.19D-06 OVMax= 1.25D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  5.70D-01  5.29D-01  6.00D-01  8.64D-01  1.06D+00
                    CP:  1.39D+00  1.55D+00  1.28D+00  1.89D+00  1.69D+00
                    CP:  1.45D+00
 E= -2747.39647135702     Delta-E=       -0.000004028262 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.39647135702     IErMin=12 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-04 0.816D-04 0.805D-05-0.104D-02-0.200D-02 0.750D-02
 Coeff-Com:  0.162D-01-0.160D-01-0.799D-01-0.998D-01 0.150D+00 0.102D+01
 Coeff:     -0.512D-04 0.816D-04 0.805D-05-0.104D-02-0.200D-02 0.750D-02
 Coeff:      0.162D-01-0.160D-01-0.799D-01-0.998D-01 0.150D+00 0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=6.04D-03 DE=-4.03D-06 OVMax= 1.22D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  5.70D-01  5.29D-01  6.00D-01  8.64D-01  1.06D+00
                    CP:  1.39D+00  1.55D+00  1.29D+00  1.95D+00  1.81D+00
                    CP:  1.74D+00  1.72D+00
 E= -2747.39647393664     Delta-E=       -0.000002579615 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.39647393664     IErMin=13 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03 0.213D-03-0.200D-04-0.148D-03 0.578D-03-0.351D-02
 Coeff-Com: -0.412D-02 0.282D-01 0.369D-01-0.191D+00-0.409D+00 0.488D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.135D-03 0.213D-03-0.200D-04-0.148D-03 0.578D-03-0.351D-02
 Coeff:     -0.412D-02 0.282D-01 0.369D-01-0.191D+00-0.409D+00 0.488D+00
 Coeff:      0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=6.04D-03 DE=-2.58D-06 OVMax= 1.47D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.02D-06    CP:  5.70D-01  5.29D-01  6.01D-01  8.64D-01  1.06D+00
                    CP:  1.38D+00  1.55D+00  1.30D+00  1.94D+00  1.85D+00
                    CP:  2.10D+00  2.69D+00  2.00D+00
 E= -2747.39647639138     Delta-E=       -0.000002454745 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.39647639138     IErMin=14 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-04-0.979D-04-0.351D-04 0.670D-03 0.132D-02-0.602D-02
 Coeff-Com: -0.116D-01 0.175D-01 0.679D-01 0.386D-01-0.180D+00-0.636D+00
 Coeff-Com:  0.141D+00 0.157D+01
 Coeff:      0.869D-04-0.979D-04-0.351D-04 0.670D-03 0.132D-02-0.602D-02
 Coeff:     -0.116D-01 0.175D-01 0.679D-01 0.386D-01-0.180D+00-0.636D+00
 Coeff:      0.141D+00 0.157D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.71D-05 MaxDP=8.87D-03 DE=-2.45D-06 OVMax= 2.04D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  5.69D-01  5.29D-01  6.00D-01  8.64D-01  1.06D+00
                    CP:  1.38D+00  1.55D+00  1.33D+00  1.89D+00  1.81D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2747.39647888189     Delta-E=       -0.000002490503 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.39647888189     IErMin=15 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 6.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-05-0.374D-04 0.367D-04 0.353D-03-0.104D-03 0.113D-02
 Coeff-Com:  0.161D-02-0.156D-01-0.167D-01 0.132D+00 0.268D+00-0.445D+00
 Coeff-Com: -0.745D+00 0.244D+00 0.158D+01
 Coeff:      0.854D-05-0.374D-04 0.367D-04 0.353D-03-0.104D-03 0.113D-02
 Coeff:      0.161D-02-0.156D-01-0.167D-01 0.132D+00 0.268D+00-0.445D+00
 Coeff:     -0.745D+00 0.244D+00 0.158D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.07D-05 MaxDP=5.99D-03 DE=-2.49D-06 OVMax= 2.18D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  5.69D-01  5.28D-01  6.00D-01  8.64D-01  1.05D+00
                    CP:  1.38D+00  1.55D+00  1.36D+00  1.83D+00  1.74D+00
                    CP:  2.85D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.39648052401     Delta-E=       -0.000001642125 Rises=F Damp=F
 DIIS: error= 9.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.39648052401     IErMin=16 ErrMin= 9.45D-06
 ErrMax= 9.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 2.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-04 0.130D-04 0.315D-04-0.183D-03-0.451D-03 0.284D-02
 Coeff-Com:  0.471D-02-0.141D-01-0.354D-01 0.305D-01 0.161D+00 0.924D-01
 Coeff-Com: -0.278D+00-0.520D+00 0.459D+00 0.110D+01
 Coeff:     -0.274D-04 0.130D-04 0.315D-04-0.183D-03-0.451D-03 0.284D-02
 Coeff:      0.471D-02-0.141D-01-0.354D-01 0.305D-01 0.161D+00 0.924D-01
 Coeff:     -0.278D+00-0.520D+00 0.459D+00 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=3.35D-03 DE=-1.64D-06 OVMax= 1.10D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  5.69D-01  5.28D-01  6.00D-01  8.64D-01  1.05D+00
                    CP:  1.38D+00  1.55D+00  1.37D+00  1.80D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.56D+00
 E= -2747.39648099644     Delta-E=       -0.000000472431 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.39648099644     IErMin=17 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-05-0.570D-05-0.136D-04-0.197D-03 0.115D-03 0.135D-03
 Coeff-Com: -0.464D-03 0.454D-02 0.313D-02-0.489D-01-0.101D+00 0.200D+00
 Coeff-Com:  0.319D+00-0.184D+00-0.712D+00 0.176D+00 0.134D+01
 Coeff:      0.965D-05-0.570D-05-0.136D-04-0.197D-03 0.115D-03 0.135D-03
 Coeff:     -0.464D-03 0.454D-02 0.313D-02-0.489D-01-0.101D+00 0.200D+00
 Coeff:      0.319D+00-0.184D+00-0.712D+00 0.176D+00 0.134D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=3.11D-03 DE=-4.72D-07 OVMax= 6.96D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.01D-06    CP:  5.69D-01  5.28D-01  6.00D-01  8.63D-01  1.05D+00
                    CP:  1.38D+00  1.55D+00  1.38D+00  1.79D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  2.53D+00
 E= -2747.39648117149     Delta-E=       -0.000000175050 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.39648117149     IErMin=18 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 4.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.757D-05-0.374D-05-0.231D-05-0.457D-05 0.110D-04-0.572D-03
 Coeff-Com: -0.573D-03 0.500D-02 0.920D-02-0.164D-01-0.567D-01 0.354D-02
 Coeff-Com:  0.114D+00 0.116D+00-0.201D+00-0.304D+00 0.167D+00 0.117D+01
 Coeff:      0.757D-05-0.374D-05-0.231D-05-0.457D-05 0.110D-04-0.572D-03
 Coeff:     -0.573D-03 0.500D-02 0.920D-02-0.164D-01-0.567D-01 0.354D-02
 Coeff:      0.114D+00 0.116D+00-0.201D+00-0.304D+00 0.167D+00 0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.70D-06 MaxDP=1.24D-03 DE=-1.75D-07 OVMax= 2.02D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  5.69D-01  5.28D-01  6.00D-01  8.63D-01  1.05D+00
                    CP:  1.38D+00  1.55D+00  1.38D+00  1.79D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  3.00D+00  1.39D+00
 E= -2747.39648120620     Delta-E=       -0.000000034708 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.39648120620     IErMin=19 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-05-0.114D-04 0.409D-05 0.423D-04-0.405D-04-0.261D-03
 Coeff-Com:  0.172D-04 0.731D-03 0.220D-02 0.592D-02 0.586D-02-0.517D-01
 Coeff-Com: -0.397D-01 0.930D-01 0.107D+00-0.157D+00-0.279D+00 0.395D+00
 Coeff-Com:  0.918D+00
 Coeff:      0.805D-05-0.114D-04 0.409D-05 0.423D-04-0.405D-04-0.261D-03
 Coeff:      0.172D-04 0.731D-03 0.220D-02 0.592D-02 0.586D-02-0.517D-01
 Coeff:     -0.397D-01 0.930D-01 0.107D+00-0.157D+00-0.279D+00 0.395D+00
 Coeff:      0.918D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=6.09D-04 DE=-3.47D-08 OVMax= 5.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.27D-07    CP:  5.69D-01  5.28D-01  6.00D-01  8.63D-01  1.05D+00
                    CP:  1.38D+00  1.55D+00  1.39D+00  1.79D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  3.00D+00  1.55D+00  1.67D+00
 E= -2747.39648121587     Delta-E=       -0.000000009675 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648121587     IErMin=20 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.151D-04 0.332D-05 0.159D-04 0.836D-05 0.120D-03
 Coeff-Com:  0.137D-03-0.167D-02-0.283D-02 0.640D-02 0.204D-01-0.123D-01
 Coeff-Com: -0.442D-01-0.197D-01 0.866D-01 0.743D-01-0.109D+00-0.352D+00
 Coeff-Com:  0.163D+00 0.119D+01
 Coeff:     -0.124D-04 0.151D-04 0.332D-05 0.159D-04 0.836D-05 0.120D-03
 Coeff:      0.137D-03-0.167D-02-0.283D-02 0.640D-02 0.204D-01-0.123D-01
 Coeff:     -0.442D-01-0.197D-01 0.866D-01 0.743D-01-0.109D+00-0.352D+00
 Coeff:      0.163D+00 0.119D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=5.54D-04 DE=-9.68D-09 OVMax= 4.86D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.39648122173     Delta-E=       -0.000000005855 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648122173     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-06-0.172D-05-0.269D-04 0.138D-04 0.154D-03 0.172D-04
 Coeff-Com: -0.562D-03-0.117D-02-0.690D-03 0.739D-03 0.172D-01 0.986D-02
 Coeff-Com: -0.385D-01-0.359D-01 0.714D-01 0.115D+00-0.167D+00-0.456D+00
 Coeff-Com: -0.633D-01 0.155D+01
 Coeff:     -0.414D-06-0.172D-05-0.269D-04 0.138D-04 0.154D-03 0.172D-04
 Coeff:     -0.562D-03-0.117D-02-0.690D-03 0.739D-03 0.172D-01 0.986D-02
 Coeff:     -0.385D-01-0.359D-01 0.714D-01 0.115D+00-0.167D+00-0.456D+00
 Coeff:     -0.633D-01 0.155D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.91D-04 DE=-5.86D-09 OVMax= 5.53D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.00D+00
 E= -2747.39648122692     Delta-E=       -0.000000005196 Rises=F Damp=F
 DIIS: error= 7.51D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648122692     IErMin=20 ErrMin= 7.51D-07
 ErrMax= 7.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-05-0.499D-05-0.157D-04-0.656D-04 0.104D-04 0.108D-02
 Coeff-Com:  0.162D-02-0.341D-02-0.103D-01 0.536D-02 0.194D-01 0.134D-01
 Coeff-Com: -0.371D-01-0.482D-01 0.366D-01 0.234D+00-0.268D-01-0.713D+00
 Coeff-Com: -0.219D+00 0.175D+01
 Coeff:     -0.245D-05-0.499D-05-0.157D-04-0.656D-04 0.104D-04 0.108D-02
 Coeff:      0.162D-02-0.341D-02-0.103D-01 0.536D-02 0.194D-01 0.134D-01
 Coeff:     -0.371D-01-0.482D-01 0.366D-01 0.234D+00-0.268D-01-0.713D+00
 Coeff:     -0.219D+00 0.175D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=3.06D-04 DE=-5.20D-09 OVMax= 5.81D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.39D-07    CP:  1.00D+00  2.07D+00
 E= -2747.39648123051     Delta-E=       -0.000000003588 Rises=F Damp=F
 DIIS: error= 4.38D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648123051     IErMin=20 ErrMin= 4.38D-07
 ErrMax= 4.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 7.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.123D-05-0.148D-03-0.744D-04 0.733D-03 0.124D-02
 Coeff-Com: -0.164D-02-0.499D-02-0.545D-02 0.406D-02 0.248D-01 0.197D-02
 Coeff-Com: -0.503D-01-0.478D-01 0.136D+00 0.254D+00-0.806D-01-0.962D+00
 Coeff-Com:  0.283D+00 0.145D+01
 Coeff:      0.231D-04-0.123D-05-0.148D-03-0.744D-04 0.733D-03 0.124D-02
 Coeff:     -0.164D-02-0.499D-02-0.545D-02 0.406D-02 0.248D-01 0.197D-02
 Coeff:     -0.503D-01-0.478D-01 0.136D+00 0.254D+00-0.806D-01-0.962D+00
 Coeff:      0.283D+00 0.145D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.57D-04 DE=-3.59D-09 OVMax= 4.76D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.31D-07    CP:  1.00D+00  3.00D+00  2.06D+00
 E= -2747.39648123225     Delta-E=       -0.000000001734 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648123225     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 3.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-05 0.229D-04-0.151D-04-0.434D-03-0.682D-03 0.130D-02
 Coeff-Com:  0.403D-02-0.272D-02-0.626D-02-0.336D-02 0.109D-01 0.163D-01
 Coeff-Com: -0.984D-02-0.902D-01 0.116D-01 0.262D+00 0.913D-01-0.687D+00
 Coeff-Com:  0.451D-02 0.140D+01
 Coeff:      0.941D-05 0.229D-04-0.151D-04-0.434D-03-0.682D-03 0.130D-02
 Coeff:      0.403D-02-0.272D-02-0.626D-02-0.336D-02 0.109D-01 0.163D-01
 Coeff:     -0.984D-02-0.902D-01 0.116D-01 0.262D+00 0.913D-01-0.687D+00
 Coeff:      0.451D-02 0.140D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.44D-04 DE=-1.73D-09 OVMax= 2.50D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.46D-07    CP:  1.00D+00  3.00D+00  2.15D+00  2.27D+00
 E= -2747.39648123260     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39648123260     IErMin=20 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 8.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04 0.114D-04-0.153D-03-0.173D-03 0.918D-03 0.176D-02
 Coeff-Com: -0.217D-02-0.369D-02-0.209D-04 0.611D-02 0.228D-02-0.455D-02
 Coeff-Com: -0.958D-02-0.107D-01 0.129D-01 0.866D-01-0.366D-01-0.191D+00
 Coeff-Com:  0.745D-02 0.114D+01
 Coeff:      0.203D-04 0.114D-04-0.153D-03-0.173D-03 0.918D-03 0.176D-02
 Coeff:     -0.217D-02-0.369D-02-0.209D-04 0.611D-02 0.228D-02-0.455D-02
 Coeff:     -0.958D-02-0.107D-01 0.129D-01 0.866D-01-0.366D-01-0.191D+00
 Coeff:      0.745D-02 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=4.92D-05 DE=-3.53D-10 OVMax= 5.40D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.17D-08    CP:  1.00D+00  3.00D+00  2.12D+00  2.64D+00  1.24D+00
 E= -2747.39648123252     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.39648123260     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.666D-05 0.480D-04 0.114D-03-0.998D-04-0.616D-03 0.498D-03
 Coeff-Com:  0.116D-02-0.113D-03-0.262D-02-0.112D-02 0.503D-02 0.111D-01
 Coeff-Com: -0.171D-01-0.483D-01 0.382D-01 0.118D+00-0.874D-01-0.278D+00
 Coeff-Com:  0.378D+00 0.883D+00
 Coeff:     -0.666D-05 0.480D-04 0.114D-03-0.998D-04-0.616D-03 0.498D-03
 Coeff:      0.116D-02-0.113D-03-0.262D-02-0.112D-02 0.503D-02 0.111D-01
 Coeff:     -0.171D-01-0.483D-01 0.382D-01 0.118D+00-0.874D-01-0.278D+00
 Coeff:      0.378D+00 0.883D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=2.11D-05 DE= 8.46D-11 OVMax= 1.60D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  3.00D+00  2.09D+00  2.77D+00  1.32D+00
                    CP:  1.36D+00
 E= -2747.39648123254     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.39648123260     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 3.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04 0.172D-04-0.106D-03-0.183D-03 0.424D-03 0.409D-03
 Coeff-Com: -0.334D-03-0.965D-03 0.156D-03 0.170D-02 0.138D-02-0.295D-02
 Coeff-Com: -0.735D-02-0.239D-02 0.236D-01 0.118D-01-0.551D-01-0.127D+00
 Coeff-Com:  0.208D+00 0.949D+00
 Coeff:      0.140D-04 0.172D-04-0.106D-03-0.183D-03 0.424D-03 0.409D-03
 Coeff:     -0.334D-03-0.965D-03 0.156D-03 0.170D-02 0.138D-02-0.295D-02
 Coeff:     -0.735D-02-0.239D-02 0.236D-01 0.118D-01-0.551D-01-0.127D+00
 Coeff:      0.208D+00 0.949D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.69D-06 DE=-2.91D-11 OVMax= 4.13D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.57D-09    CP:  1.00D+00  3.00D+00  2.09D+00  2.79D+00  1.33D+00
                    CP:  1.51D+00  1.26D+00
 E= -2747.39648123250     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 8.84D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.39648123260     IErMin=20 ErrMin= 8.84D-09
 ErrMax= 8.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 5.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.770D-05-0.241D-04 0.187D-04 0.341D-04-0.582D-04 0.283D-05
 Coeff-Com:  0.184D-03 0.706D-05-0.497D-03-0.957D-03 0.269D-02 0.639D-02
 Coeff-Com: -0.966D-02-0.141D-01 0.203D-01 0.377D-01-0.987D-01-0.128D+00
 Coeff-Com:  0.168D+00 0.102D+01
 Coeff:     -0.770D-05-0.241D-04 0.187D-04 0.341D-04-0.582D-04 0.283D-05
 Coeff:      0.184D-03 0.706D-05-0.497D-03-0.957D-03 0.269D-02 0.639D-02
 Coeff:     -0.966D-02-0.141D-01 0.203D-01 0.377D-01-0.987D-01-0.128D+00
 Coeff:      0.168D+00 0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.73D-06 DE= 4.18D-11 OVMax= 2.63D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.09D-09    CP:  1.00D+00  3.00D+00  2.09D+00  2.77D+00  1.32D+00
                    CP:  1.52D+00  1.37D+00  1.26D+00
 E= -2747.39648123259     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 7.84D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.39648123260     IErMin=20 ErrMin= 7.84D-09
 ErrMax= 7.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 1.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-05-0.182D-04-0.238D-04 0.281D-04 0.878D-04 0.156D-04
 Coeff-Com: -0.156D-03-0.150D-03 0.389D-04 0.709D-03 0.137D-02-0.161D-02
 Coeff-Com: -0.441D-02 0.188D-02 0.147D-01-0.251D-02-0.606D-01-0.957D-01
 Coeff-Com:  0.233D+00 0.913D+00
 Coeff:     -0.353D-05-0.182D-04-0.238D-04 0.281D-04 0.878D-04 0.156D-04
 Coeff:     -0.156D-03-0.150D-03 0.389D-04 0.709D-03 0.137D-02-0.161D-02
 Coeff:     -0.441D-02 0.188D-02 0.147D-01-0.251D-02-0.606D-01-0.957D-01
 Coeff:      0.233D+00 0.913D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.53D-09 MaxDP=8.00D-07 DE=-8.55D-11 OVMax= 1.81D-07

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.39648123     A.U. after   29 cycles
            NFock= 29  Conv=0.45D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739398031951D+03 PE=-9.678844212694D+03 EE= 2.605593853103D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:25:38 2021, MaxMem=  4294967296 cpu:      4400.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12062663D+03


 **** Warning!!: The largest beta MO coefficient is  0.12096696D+03

 Leave Link  801 at Mon Jul 26 15:25:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:25:40 2021, MaxMem=  4294967296 cpu:        26.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:25:40 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 15:30:16 2021, MaxMem=  4294967296 cpu:      4384.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.46D+00 5.58D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-03 8.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.70D-05 6.98D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.46D-07 5.96D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.68D-09 7.30D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.64D-11 4.66D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-13 4.20D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.12D-15 3.99D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.72D-15 3.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      158.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 15:48:25 2021, MaxMem=  4294967296 cpu:     17417.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42777-102.75025 -39.82909 -34.89504 -34.88626
 Alpha  occ. eigenvalues --  -34.85710 -19.80256 -19.79441 -19.75893 -19.74620
 Alpha  occ. eigenvalues --  -14.89566 -14.88100 -10.81711 -10.78912 -10.68668
 Alpha  occ. eigenvalues --  -10.68168 -10.64165 -10.61566  -9.82823  -7.47889
 Alpha  occ. eigenvalues --   -7.47578  -7.47560  -4.81094  -3.26439  -3.24719
 Alpha  occ. eigenvalues --   -3.18856  -1.32895  -1.30874  -1.23903  -1.21703
 Alpha  occ. eigenvalues --   -1.12260  -1.09000  -0.96654  -0.90743  -0.86919
 Alpha  occ. eigenvalues --   -0.82178  -0.80211  -0.77971  -0.75924  -0.67395
 Alpha  occ. eigenvalues --   -0.66484  -0.65999  -0.64048  -0.62350  -0.61717
 Alpha  occ. eigenvalues --   -0.61142  -0.60439  -0.59220  -0.58183  -0.57420
 Alpha  occ. eigenvalues --   -0.55859  -0.55082  -0.54481  -0.54408  -0.53106
 Alpha  occ. eigenvalues --   -0.52641  -0.51689  -0.50613  -0.49978  -0.48720
 Alpha  occ. eigenvalues --   -0.46705  -0.46004  -0.45384  -0.43909  -0.43293
 Alpha  occ. eigenvalues --   -0.41914  -0.40180  -0.36023  -0.34576  -0.34415
 Alpha  occ. eigenvalues --   -0.33360
 Alpha virt. eigenvalues --   -0.01483  -0.00120   0.00756   0.01461   0.01906
 Alpha virt. eigenvalues --    0.02328   0.03467   0.03962   0.04311   0.04937
 Alpha virt. eigenvalues --    0.05382   0.05773   0.06138   0.06747   0.07230
 Alpha virt. eigenvalues --    0.07725   0.08343   0.08765   0.09302   0.09576
 Alpha virt. eigenvalues --    0.09895   0.10499   0.11020   0.11248   0.11349
 Alpha virt. eigenvalues --    0.12074   0.12625   0.13195   0.13497   0.13805
 Alpha virt. eigenvalues --    0.14057   0.14785   0.14972   0.15334   0.15693
 Alpha virt. eigenvalues --    0.15986   0.16468   0.16960   0.17164   0.17746
 Alpha virt. eigenvalues --    0.17769   0.18301   0.18709   0.19181   0.19343
 Alpha virt. eigenvalues --    0.20210   0.20334   0.20484   0.21105   0.21435
 Alpha virt. eigenvalues --    0.22040   0.22619   0.23166   0.23939   0.24259
 Alpha virt. eigenvalues --    0.24740   0.25640   0.25868   0.26261   0.26583
 Alpha virt. eigenvalues --    0.26893   0.27293   0.27742   0.28434   0.28598
 Alpha virt. eigenvalues --    0.29071   0.29830   0.30959   0.31000   0.31810
 Alpha virt. eigenvalues --    0.32306   0.32665   0.33434   0.34256   0.34437
 Alpha virt. eigenvalues --    0.35081   0.35127   0.36038   0.36199   0.37383
 Alpha virt. eigenvalues --    0.37639   0.38318   0.39318   0.39797   0.40426
 Alpha virt. eigenvalues --    0.40715   0.42259   0.43019   0.43312   0.44013
 Alpha virt. eigenvalues --    0.45034   0.45867   0.46271   0.47558   0.48210
 Alpha virt. eigenvalues --    0.48504   0.50318   0.50679   0.52967   0.53832
 Alpha virt. eigenvalues --    0.56284   0.56622   0.57655   0.58408   0.59478
 Alpha virt. eigenvalues --    0.63380   0.65811   0.71729   0.73799   0.74360
 Alpha virt. eigenvalues --    0.74601   0.75420   0.77896   0.78763   0.79741
 Alpha virt. eigenvalues --    0.80516   0.81305   0.81599   0.84903   0.85313
 Alpha virt. eigenvalues --    0.86090   0.86187   0.87128   0.88636   0.89710
 Alpha virt. eigenvalues --    0.90941   0.92942   0.94966   0.96456   0.99833
 Alpha virt. eigenvalues --    1.00351   1.01844   1.03386   1.04162   1.05033
 Alpha virt. eigenvalues --    1.05992   1.07554   1.08470   1.09249   1.09671
 Alpha virt. eigenvalues --    1.10881   1.11301   1.11538   1.13106   1.14094
 Alpha virt. eigenvalues --    1.15300   1.16671   1.17627   1.18564   1.19550
 Alpha virt. eigenvalues --    1.20451   1.22319   1.23419   1.24726   1.25340
 Alpha virt. eigenvalues --    1.27033   1.28521   1.28956   1.32243   1.32426
 Alpha virt. eigenvalues --    1.34433   1.35226   1.36969   1.37462   1.39971
 Alpha virt. eigenvalues --    1.40984   1.42806   1.44379   1.45493   1.46635
 Alpha virt. eigenvalues --    1.47795   1.50309   1.51183   1.53180   1.56183
 Alpha virt. eigenvalues --    1.56490   1.58437   1.60390   1.61539   1.63217
 Alpha virt. eigenvalues --    1.65332   1.65981   1.67426   1.69862   1.71824
 Alpha virt. eigenvalues --    1.72347   1.75587   1.77554   1.79111   1.80403
 Alpha virt. eigenvalues --    1.84747   1.86152   1.88375   1.89020   1.91862
 Alpha virt. eigenvalues --    1.92711   1.93693   1.94489   1.96593   1.99041
 Alpha virt. eigenvalues --    2.00731   2.02024   2.02757   2.05313   2.07358
 Alpha virt. eigenvalues --    2.09173   2.10755   2.13643   2.14066   2.14874
 Alpha virt. eigenvalues --    2.15308   2.16146   2.16556   2.19575   2.23281
 Alpha virt. eigenvalues --    2.23832   2.25022   2.25823   2.27481   2.30552
 Alpha virt. eigenvalues --    2.31585   2.33175   2.37765   2.39177   2.40110
 Alpha virt. eigenvalues --    2.41691   2.42628   2.43429   2.43606   2.45961
 Alpha virt. eigenvalues --    2.46388   2.47822   2.49550   2.49725   2.51558
 Alpha virt. eigenvalues --    2.52598   2.54004   2.54375   2.55849   2.57463
 Alpha virt. eigenvalues --    2.59010   2.59727   2.61873   2.62956   2.66304
 Alpha virt. eigenvalues --    2.67778   2.68511   2.69280   2.71039   2.73499
 Alpha virt. eigenvalues --    2.74107   2.75758   2.77478   2.78165   2.79811
 Alpha virt. eigenvalues --    2.80929   2.82113   2.84194   2.86009   2.86339
 Alpha virt. eigenvalues --    2.88028   2.89866   2.90993   2.97004   2.97802
 Alpha virt. eigenvalues --    2.98780   3.00553   3.01339   3.02268   3.02679
 Alpha virt. eigenvalues --    3.04686   3.05411   3.08193   3.12447   3.16039
 Alpha virt. eigenvalues --    3.17366   3.19897   3.23097   3.29113   3.36902
 Alpha virt. eigenvalues --    3.37102   3.40296   3.42549   3.44865   3.49921
 Alpha virt. eigenvalues --    3.52635   3.53636   3.59507   3.60147   3.62734
 Alpha virt. eigenvalues --    3.64760   3.66255   3.67903   3.69638   3.70686
 Alpha virt. eigenvalues --    4.02150   4.07900   4.22014   4.47124   4.51033
 Alpha virt. eigenvalues --    4.58961   4.60642   4.62376   4.65283   4.67209
 Alpha virt. eigenvalues --    4.70134   4.79310   4.88214   4.92044   4.93608
 Alpha virt. eigenvalues --    5.04684  40.87279
  Beta  occ. eigenvalues -- -325.42738-102.74962 -39.80056 -34.85735 -34.85546
  Beta  occ. eigenvalues --  -34.84914 -19.80249 -19.79442 -19.75704 -19.74622
  Beta  occ. eigenvalues --  -14.89367 -14.87854 -10.81719 -10.78909 -10.68673
  Beta  occ. eigenvalues --  -10.68172 -10.64165 -10.61559  -9.82761  -7.47680
  Beta  occ. eigenvalues --   -7.47539  -7.47525  -4.74629  -3.16744  -3.15855
  Beta  occ. eigenvalues --   -3.15529  -1.32753  -1.30874  -1.23672  -1.21702
  Beta  occ. eigenvalues --   -1.11978  -1.08601  -0.96492  -0.90610  -0.86404
  Beta  occ. eigenvalues --   -0.82123  -0.80190  -0.77721  -0.75902  -0.66965
  Beta  occ. eigenvalues --   -0.66336  -0.64014  -0.63325  -0.62213  -0.61536
  Beta  occ. eigenvalues --   -0.60279  -0.58612  -0.57812  -0.56785  -0.55047
  Beta  occ. eigenvalues --   -0.53531  -0.53233  -0.52475  -0.52167  -0.51683
  Beta  occ. eigenvalues --   -0.50858  -0.50269  -0.49960  -0.48680  -0.46916
  Beta  occ. eigenvalues --   -0.45857  -0.45074  -0.43760  -0.43510  -0.42210
  Beta  occ. eigenvalues --   -0.40444  -0.37718  -0.34382  -0.34335  -0.33674
  Beta virt. eigenvalues --   -0.04816  -0.01437  -0.00076   0.00770   0.01474
  Beta virt. eigenvalues --    0.01915   0.02354   0.03501   0.03990   0.04336
  Beta virt. eigenvalues --    0.04972   0.05394   0.05780   0.06188   0.06767
  Beta virt. eigenvalues --    0.07262   0.07738   0.08368   0.08817   0.09317
  Beta virt. eigenvalues --    0.09600   0.09922   0.10528   0.11064   0.11270
  Beta virt. eigenvalues --    0.11391   0.12119   0.12634   0.13208   0.13520
  Beta virt. eigenvalues --    0.13820   0.14102   0.14807   0.15033   0.15462
  Beta virt. eigenvalues --    0.15719   0.16020   0.16586   0.16980   0.17178
  Beta virt. eigenvalues --    0.17764   0.17775   0.18319   0.18719   0.19200
  Beta virt. eigenvalues --    0.19383   0.20234   0.20377   0.20558   0.21149
  Beta virt. eigenvalues --    0.21485   0.22075   0.22649   0.23195   0.23981
  Beta virt. eigenvalues --    0.24306   0.24814   0.25672   0.25895   0.26323
  Beta virt. eigenvalues --    0.26629   0.27017   0.27359   0.27808   0.28462
  Beta virt. eigenvalues --    0.28675   0.29152   0.29859   0.31016   0.31042
  Beta virt. eigenvalues --    0.31844   0.32351   0.32706   0.33466   0.34277
  Beta virt. eigenvalues --    0.34501   0.35147   0.35231   0.36073   0.36235
  Beta virt. eigenvalues --    0.37410   0.37737   0.38458   0.39428   0.39843
  Beta virt. eigenvalues --    0.40491   0.40761   0.42340   0.43137   0.43332
  Beta virt. eigenvalues --    0.44062   0.45052   0.45909   0.46385   0.47617
  Beta virt. eigenvalues --    0.48275   0.48567   0.50406   0.50762   0.53114
  Beta virt. eigenvalues --    0.53960   0.56360   0.56749   0.57882   0.58508
  Beta virt. eigenvalues --    0.59602   0.63835   0.65919   0.71956   0.73822
  Beta virt. eigenvalues --    0.74542   0.74657   0.75540   0.77932   0.78841
  Beta virt. eigenvalues --    0.79812   0.80576   0.81360   0.81689   0.85125
  Beta virt. eigenvalues --    0.85335   0.86174   0.86222   0.87226   0.88826
  Beta virt. eigenvalues --    0.89805   0.90968   0.93023   0.95287   0.96601
  Beta virt. eigenvalues --    1.00053   1.00538   1.01977   1.03483   1.04301
  Beta virt. eigenvalues --    1.05195   1.06205   1.07708   1.08586   1.09588
  Beta virt. eigenvalues --    1.09949   1.10952   1.11405   1.11633   1.13239
  Beta virt. eigenvalues --    1.14291   1.15456   1.16745   1.17792   1.18761
  Beta virt. eigenvalues --    1.19689   1.20546   1.22356   1.23566   1.24812
  Beta virt. eigenvalues --    1.25426   1.27124   1.28593   1.29020   1.32351
  Beta virt. eigenvalues --    1.32477   1.34500   1.35380   1.37048   1.37519
  Beta virt. eigenvalues --    1.40038   1.41052   1.42977   1.44407   1.45542
  Beta virt. eigenvalues --    1.46818   1.47868   1.50377   1.51210   1.53242
  Beta virt. eigenvalues --    1.56259   1.56549   1.58588   1.60480   1.61640
  Beta virt. eigenvalues --    1.63325   1.65529   1.66106   1.67770   1.69937
  Beta virt. eigenvalues --    1.71964   1.72447   1.75780   1.77706   1.79346
  Beta virt. eigenvalues --    1.80521   1.84870   1.86235   1.88434   1.89086
  Beta virt. eigenvalues --    1.91933   1.92989   1.93767   1.94627   1.96754
  Beta virt. eigenvalues --    1.99097   2.00802   2.02447   2.02935   2.05429
  Beta virt. eigenvalues --    2.07558   2.09321   2.10894   2.13726   2.14187
  Beta virt. eigenvalues --    2.15093   2.15393   2.16323   2.16816   2.19700
  Beta virt. eigenvalues --    2.23475   2.23908   2.25211   2.25908   2.27518
  Beta virt. eigenvalues --    2.31179   2.31801   2.33291   2.37924   2.39470
  Beta virt. eigenvalues --    2.40318   2.42046   2.42847   2.43752   2.43923
  Beta virt. eigenvalues --    2.46350   2.46850   2.47953   2.49751   2.50125
  Beta virt. eigenvalues --    2.51860   2.52820   2.54213   2.54880   2.56010
  Beta virt. eigenvalues --    2.57595   2.59244   2.60274   2.62092   2.63227
  Beta virt. eigenvalues --    2.66759   2.67872   2.68831   2.69585   2.72539
  Beta virt. eigenvalues --    2.73872   2.74354   2.75918   2.77746   2.78543
  Beta virt. eigenvalues --    2.80100   2.81949   2.82324   2.84384   2.86175
  Beta virt. eigenvalues --    2.86597   2.88248   2.91136   2.92185   2.97350
  Beta virt. eigenvalues --    2.97966   2.99000   3.00798   3.01605   3.02353
  Beta virt. eigenvalues --    3.03170   3.04866   3.06892   3.08457   3.12789
  Beta virt. eigenvalues --    3.16252   3.17425   3.20026   3.23171   3.29301
  Beta virt. eigenvalues --    3.36939   3.37234   3.40305   3.42607   3.44907
  Beta virt. eigenvalues --    3.50030   3.52697   3.53711   3.59511   3.60166
  Beta virt. eigenvalues --    3.62756   3.64795   3.66312   3.67912   3.69726
  Beta virt. eigenvalues --    3.70773   4.02739   4.09579   4.23637   4.47220
  Beta virt. eigenvalues --    4.51102   4.59061   4.60742   4.62405   4.65383
  Beta virt. eigenvalues --    4.67226   4.70234   4.79334   4.88358   4.92122
  Beta virt. eigenvalues --    4.93655   5.04763  40.89181
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.049894  -0.819559   0.398345   0.377836   0.577420   0.652221
     2  C   -0.819559   7.989208  -0.020636  -0.031594  -0.250850  -1.298423
     3  H    0.398345  -0.020636   0.481140  -0.001775  -0.038931  -0.033183
     4  H    0.377836  -0.031594  -0.001775   0.528589  -0.063807   0.001660
     5  H    0.577420  -0.250850  -0.038931  -0.063807   0.654182   0.135500
     6  C    0.652221  -1.298423  -0.033183   0.001660   0.135500   6.739891
     7  O   -0.087227   0.167517   0.002391  -0.002969  -0.004738  -0.021485
     8  O    0.009060  -0.159696   0.007467   0.005270  -0.004871   0.370241
     9  H   -0.032007   0.052836   0.001181   0.003749  -0.005564  -0.059564
    10  N   -0.005420   0.259738   0.001294  -0.008579   0.023397  -0.227513
    11  H   -0.881629   0.846025   0.001815  -0.015160  -0.235613  -1.066522
    12  H    0.025462  -0.114432  -0.001450  -0.000328   0.002482   0.015744
    13  H    0.001112  -0.067402  -0.001416  -0.000113  -0.002581   0.016317
    14  H   -0.006119   0.007390   0.000028   0.001587  -0.006160  -0.000465
    15  C    0.053745  -0.075099  -0.000484  -0.001426   0.000440   0.057755
    16  H    0.000375  -0.001590  -0.000017  -0.000004   0.000175   0.000907
    17  H    0.000283   0.000701   0.000030  -0.000117   0.000537  -0.000310
    18  C    0.013380  -0.016572   0.000050  -0.001856   0.009616   0.010169
    19  H   -0.001867   0.001222  -0.000047  -0.000072  -0.000267  -0.001681
    20  O   -0.010774   0.006390  -0.001395   0.001698  -0.006876  -0.056320
    21  C   -0.038457   0.018551  -0.002767   0.006079  -0.013029   0.026512
    22  N   -0.047176   0.117424  -0.000103  -0.001300  -0.006113  -0.098393
    23  H   -0.000988   0.015921   0.000150  -0.000368   0.001170  -0.011181
    24  O    0.004207   0.001318   0.000351  -0.000073   0.000908  -0.001334
    25  H   -0.000277   0.000560  -0.000008   0.000071  -0.000657   0.000060
    26  H   -0.001581   0.000297  -0.000074  -0.000139  -0.000284  -0.000636
    27  Cu   0.311555  -0.767999   0.009024   0.006273   0.060450   0.537767
    28  Cl   0.007769  -0.035642   0.000028  -0.000445   0.003746   0.015210
               7          8          9         10         11         12
     1  C   -0.087227   0.009060  -0.032007  -0.005420  -0.881629   0.025462
     2  C    0.167517  -0.159696   0.052836   0.259738   0.846025  -0.114432
     3  H    0.002391   0.007467   0.001181   0.001294   0.001815  -0.001450
     4  H   -0.002969   0.005270   0.003749  -0.008579  -0.015160  -0.000328
     5  H   -0.004738  -0.004871  -0.005564   0.023397  -0.235613   0.002482
     6  C   -0.021485   0.370241  -0.059564  -0.227513  -1.066522   0.015744
     7  O    8.324489  -0.106452   0.007439   0.113819   0.033178   0.001222
     8  O   -0.106452   8.052387   0.231396  -0.002563  -0.009997   0.000004
     9  H    0.007439   0.231396   0.325895   0.004598   0.034981   0.001034
    10  N    0.113819  -0.002563   0.004598   7.401385  -0.127550   0.310030
    11  H    0.033178  -0.009997   0.034981  -0.127550   2.456798  -0.007264
    12  H    0.001222   0.000004   0.001034   0.310030  -0.007264   0.314237
    13  H    0.001842  -0.002547  -0.000835   0.333717   0.027475  -0.011045
    14  H   -0.000362   0.000137   0.000029   0.001883   0.008258  -0.001028
    15  C    0.008479  -0.001651   0.000357   0.134061  -0.095983   0.011504
    16  H   -0.000029   0.000001   0.000004   0.000539  -0.001038   0.000131
    17  H   -0.000049  -0.000008  -0.000006  -0.000426  -0.001278   0.000104
    18  C   -0.001515  -0.000053  -0.000014   0.027234  -0.026851   0.001143
    19  H   -0.000936   0.000062  -0.000012  -0.003715   0.003640  -0.000892
    20  O    0.011880   0.000742  -0.000187   0.031247   0.027067   0.003637
    21  C   -0.023864   0.001815   0.000284  -0.079460   0.036594  -0.007955
    22  N    0.042108  -0.000392  -0.000428   0.098012   0.099279  -0.006581
    23  H    0.003590  -0.000129  -0.000029   0.001731   0.003805  -0.001258
    24  O    0.001211   0.000009  -0.000026   0.002837  -0.010556   0.000440
    25  H    0.000276   0.000004   0.000009   0.001854   0.001863  -0.000029
    26  H    0.000116   0.000014   0.000011   0.000419   0.006317   0.000069
    27  Cu  -0.027022  -0.010511  -0.014834  -0.595137  -0.532612   0.032942
    28  Cl  -0.016257   0.000265  -0.000903  -0.052950  -0.026840   0.000286
              13         14         15         16         17         18
     1  C    0.001112  -0.006119   0.053745   0.000375   0.000283   0.013380
     2  C   -0.067402   0.007390  -0.075099  -0.001590   0.000701  -0.016572
     3  H   -0.001416   0.000028  -0.000484  -0.000017   0.000030   0.000050
     4  H   -0.000113   0.001587  -0.001426  -0.000004  -0.000117  -0.001856
     5  H   -0.002581  -0.006160   0.000440   0.000175   0.000537   0.009616
     6  C    0.016317  -0.000465   0.057755   0.000907  -0.000310   0.010169
     7  O    0.001842  -0.000362   0.008479  -0.000029  -0.000049  -0.001515
     8  O   -0.002547   0.000137  -0.001651   0.000001  -0.000008  -0.000053
     9  H   -0.000835   0.000029   0.000357   0.000004  -0.000006  -0.000014
    10  N    0.333717   0.001883   0.134061   0.000539  -0.000426   0.027234
    11  H    0.027475   0.008258  -0.095983  -0.001038  -0.001278  -0.026851
    12  H   -0.011045  -0.001028   0.011504   0.000131   0.000104   0.001143
    13  H    0.346890  -0.008081  -0.012910  -0.000536   0.000456  -0.005460
    14  H   -0.008081   0.512680   0.385590  -0.005286  -0.014918  -0.015843
    15  C   -0.012910   0.385590   6.726928  -0.058466  -0.090752   0.057168
    16  H   -0.000536  -0.005286  -0.058466   0.509761  -0.030845   0.467835
    17  H    0.000456  -0.014918  -0.090752  -0.030845   0.564558   0.406047
    18  C   -0.005460  -0.015843   0.057168   0.467835   0.406047   5.593093
    19  H    0.000328   0.009167  -0.070748  -0.002949  -0.001878   0.000018
    20  O   -0.002752  -0.000621  -0.127972  -0.000110  -0.001629   0.004024
    21  C    0.022275  -0.070771  -0.699156  -0.031945   0.047939  -0.212935
    22  N   -0.003925  -0.024934  -0.098307  -0.021004   0.019290  -0.127935
    23  H    0.000821  -0.009356  -0.069345  -0.003615   0.001388  -0.009455
    24  O   -0.000438   0.001676  -0.031372   0.000306  -0.000005   0.002857
    25  H    0.000174   0.006871  -0.036667  -0.032659  -0.033421   0.369573
    26  H    0.000040  -0.007139   0.026503   0.004963   0.003218   0.006780
    27  Cu  -0.022737   0.007873   0.032683   0.007581  -0.010120  -0.043468
    28  Cl   0.001858  -0.001885   0.003606   0.001164   0.000206  -0.016501
              19         20         21         22         23         24
     1  C   -0.001867  -0.010774  -0.038457  -0.047176  -0.000988   0.004207
     2  C    0.001222   0.006390   0.018551   0.117424   0.015921   0.001318
     3  H   -0.000047  -0.001395  -0.002767  -0.000103   0.000150   0.000351
     4  H   -0.000072   0.001698   0.006079  -0.001300  -0.000368  -0.000073
     5  H   -0.000267  -0.006876  -0.013029  -0.006113   0.001170   0.000908
     6  C   -0.001681  -0.056320   0.026512  -0.098393  -0.011181  -0.001334
     7  O   -0.000936   0.011880  -0.023864   0.042108   0.003590   0.001211
     8  O    0.000062   0.000742   0.001815  -0.000392  -0.000129   0.000009
     9  H   -0.000012  -0.000187   0.000284  -0.000428  -0.000029  -0.000026
    10  N   -0.003715   0.031247  -0.079460   0.098012   0.001731   0.002837
    11  H    0.003640   0.027067   0.036594   0.099279   0.003805  -0.010556
    12  H   -0.000892   0.003637  -0.007955  -0.006581  -0.001258   0.000440
    13  H    0.000328  -0.002752   0.022275  -0.003925   0.000821  -0.000438
    14  H    0.009167  -0.000621  -0.070771  -0.024934  -0.009356   0.001676
    15  C   -0.070748  -0.127972  -0.699156  -0.098307  -0.069345  -0.031372
    16  H   -0.002949  -0.000110  -0.031945  -0.021004  -0.003615   0.000306
    17  H   -0.001878  -0.001629   0.047939   0.019290   0.001388  -0.000005
    18  C    0.000018   0.004024  -0.212935  -0.127935  -0.009455   0.002857
    19  H    0.328201  -0.002569   0.029145   0.336138  -0.020464  -0.000896
    20  O   -0.002569   8.072405   0.398110  -0.010865   0.003117  -0.062885
    21  C    0.029145   0.398110   5.889478   0.127546   0.019470   0.243578
    22  N    0.336138  -0.010865   0.127546   7.219908   0.354377  -0.000044
    23  H   -0.020464   0.003117   0.019470   0.354377   0.336599   0.000348
    24  O   -0.000896  -0.062885   0.243578  -0.000044   0.000348   8.031077
    25  H    0.003190   0.001257   0.003237   0.005550   0.004462  -0.001572
    26  H   -0.000046   0.012802  -0.054503   0.005772  -0.000061   0.208545
    27  Cu  -0.019793   0.138233  -0.075862  -0.362236  -0.016019  -0.012060
    28  Cl   0.024669  -0.026983   0.028351  -0.073143  -0.004421  -0.001473
              25         26         27         28
     1  C   -0.000277  -0.001581   0.311555   0.007769
     2  C    0.000560   0.000297  -0.767999  -0.035642
     3  H   -0.000008  -0.000074   0.009024   0.000028
     4  H    0.000071  -0.000139   0.006273  -0.000445
     5  H   -0.000657  -0.000284   0.060450   0.003746
     6  C    0.000060  -0.000636   0.537767   0.015210
     7  O    0.000276   0.000116  -0.027022  -0.016257
     8  O    0.000004   0.000014  -0.010511   0.000265
     9  H    0.000009   0.000011  -0.014834  -0.000903
    10  N    0.001854   0.000419  -0.595137  -0.052950
    11  H    0.001863   0.006317  -0.532612  -0.026840
    12  H   -0.000029   0.000069   0.032942   0.000286
    13  H    0.000174   0.000040  -0.022737   0.001858
    14  H    0.006871  -0.007139   0.007873  -0.001885
    15  C   -0.036667   0.026503   0.032683   0.003606
    16  H   -0.032659   0.004963   0.007581   0.001164
    17  H   -0.033421   0.003218  -0.010120   0.000206
    18  C    0.369573   0.006780  -0.043468  -0.016501
    19  H    0.003190  -0.000046  -0.019793   0.024669
    20  O    0.001257   0.012802   0.138233  -0.026983
    21  C    0.003237  -0.054503  -0.075862   0.028351
    22  N    0.005550   0.005772  -0.362236  -0.073143
    23  H    0.004462  -0.000061  -0.016019  -0.004421
    24  O   -0.001572   0.208545  -0.012060  -0.001473
    25  H    0.515264  -0.004848   0.001730  -0.004959
    26  H   -0.004848   0.372854  -0.006218   0.000482
    27  Cu   0.001730  -0.006218  30.016822   0.175145
    28  Cl  -0.004959   0.000482   0.175145  17.497146
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.027761   0.001731  -0.000414   0.001715  -0.009607  -0.000131
     2  C    0.001731   0.023802  -0.001179  -0.002407   0.008575   0.018938
     3  H   -0.000414  -0.001179   0.000025   0.000294  -0.000525   0.000873
     4  H    0.001715  -0.002407   0.000294   0.000220  -0.000371  -0.000829
     5  H   -0.009607   0.008575  -0.000525  -0.000371  -0.001205   0.001213
     6  C   -0.000131   0.018938   0.000873  -0.000829   0.001213  -0.027274
     7  O   -0.001197  -0.012184  -0.000470   0.000343  -0.001659   0.012615
     8  O    0.005819  -0.009971   0.000243   0.000199  -0.000225  -0.004545
     9  H   -0.001625   0.002674  -0.000051  -0.000064   0.000030   0.000344
    10  N    0.009274  -0.003453   0.000467  -0.000501   0.004555  -0.000798
    11  H    0.033112  -0.032135   0.000930   0.000813   0.004945   0.004115
    12  H   -0.000103  -0.000669   0.000009   0.000005  -0.000196  -0.000202
    13  H   -0.000205  -0.001340  -0.000116   0.000154  -0.000098   0.000608
    14  H    0.001107  -0.000424   0.000066  -0.000065   0.000318  -0.000680
    15  C    0.000173   0.001280   0.000086  -0.000214   0.000683  -0.001292
    16  H    0.000020   0.000019   0.000002  -0.000003   0.000013  -0.000049
    17  H   -0.000103   0.000022  -0.000007   0.000010  -0.000059   0.000082
    18  C   -0.001179   0.001499  -0.000029  -0.000044  -0.000080   0.000439
    19  H   -0.000014   0.000076   0.000003   0.000001  -0.000024   0.000037
    20  O   -0.002668   0.004184  -0.000007  -0.000187   0.000196  -0.000295
    21  C   -0.000566  -0.002652  -0.000117   0.000450  -0.001278   0.002667
    22  N    0.003292  -0.007724  -0.000032   0.000320  -0.000570   0.002658
    23  H   -0.000719   0.000458  -0.000020  -0.000021  -0.000062   0.000752
    24  O   -0.000453   0.000401  -0.000018  -0.000024  -0.000058   0.000031
    25  H    0.000043   0.000011   0.000003  -0.000006   0.000054  -0.000043
    26  H    0.000004  -0.000019   0.000001   0.000008  -0.000036  -0.000003
    27  Cu  -0.009129   0.001536   0.000015   0.000400  -0.004176  -0.001455
    28  Cl  -0.001566   0.002506   0.000019  -0.000071  -0.000103  -0.002861
               7          8          9         10         11         12
     1  C   -0.001197   0.005819  -0.001625   0.009274   0.033112  -0.000103
     2  C   -0.012184  -0.009971   0.002674  -0.003453  -0.032135  -0.000669
     3  H   -0.000470   0.000243  -0.000051   0.000467   0.000930   0.000009
     4  H    0.000343   0.000199  -0.000064  -0.000501   0.000813   0.000005
     5  H   -0.001659  -0.000225   0.000030   0.004555   0.004945  -0.000196
     6  C    0.012615  -0.004545   0.000344  -0.000798   0.004115  -0.000202
     7  O    0.077417   0.000195   0.000393  -0.018449   0.005809   0.000424
     8  O    0.000195   0.009128  -0.001668  -0.001944   0.000354   0.000033
     9  H    0.000393  -0.001668   0.001247  -0.000121   0.000465   0.000010
    10  N   -0.018449  -0.001944  -0.000121   0.124484  -0.024017  -0.002684
    11  H    0.005809   0.000354   0.000465  -0.024017  -0.020928   0.001081
    12  H    0.000424   0.000033   0.000010  -0.002684   0.001081  -0.001181
    13  H   -0.000076   0.000048  -0.000009  -0.000220   0.000120   0.000294
    14  H    0.000325  -0.000008  -0.000004  -0.000912  -0.000695   0.000021
    15  C    0.000842  -0.000074   0.000011  -0.001133  -0.001462  -0.000157
    16  H    0.000009   0.000000   0.000000  -0.000051  -0.000013   0.000003
    17  H   -0.000031   0.000000   0.000001   0.000171   0.000085   0.000001
    18  C   -0.000662  -0.000012   0.000005   0.001652   0.000629  -0.000028
    19  H    0.000030   0.000005   0.000000   0.000012   0.000103  -0.000003
    20  O   -0.001857  -0.000100   0.000020   0.005417   0.001483  -0.000135
    21  C   -0.000746   0.000138  -0.000006  -0.001092   0.001761   0.000237
    22  N    0.004016   0.000136   0.000014  -0.028784  -0.001379   0.000843
    23  H   -0.000621  -0.000018   0.000007   0.002518   0.000310  -0.000107
    24  O   -0.000055  -0.000001   0.000001   0.000302   0.000393  -0.000008
    25  H    0.000012  -0.000001   0.000000  -0.000032  -0.000137   0.000002
    26  H    0.000004   0.000002   0.000000  -0.000126   0.000039  -0.000002
    27  Cu  -0.022826   0.001269  -0.000219  -0.016452   0.021419   0.000751
    28  Cl  -0.007289  -0.000058  -0.000042   0.010642   0.003178  -0.000243
              13         14         15         16         17         18
     1  C   -0.000205   0.001107   0.000173   0.000020  -0.000103  -0.001179
     2  C   -0.001340  -0.000424   0.001280   0.000019   0.000022   0.001499
     3  H   -0.000116   0.000066   0.000086   0.000002  -0.000007  -0.000029
     4  H    0.000154  -0.000065  -0.000214  -0.000003   0.000010  -0.000044
     5  H   -0.000098   0.000318   0.000683   0.000013  -0.000059  -0.000080
     6  C    0.000608  -0.000680  -0.001292  -0.000049   0.000082   0.000439
     7  O   -0.000076   0.000325   0.000842   0.000009  -0.000031  -0.000662
     8  O    0.000048  -0.000008  -0.000074   0.000000   0.000000  -0.000012
     9  H   -0.000009  -0.000004   0.000011   0.000000   0.000001   0.000005
    10  N   -0.000220  -0.000912  -0.001133  -0.000051   0.000171   0.001652
    11  H    0.000120  -0.000695  -0.001462  -0.000013   0.000085   0.000629
    12  H    0.000294   0.000021  -0.000157   0.000003   0.000001  -0.000028
    13  H   -0.003165   0.000269   0.000495   0.000003  -0.000046  -0.000063
    14  H    0.000269  -0.001195  -0.002490  -0.000091   0.000656   0.000866
    15  C    0.000495  -0.002490  -0.007477  -0.000170   0.001386   0.000139
    16  H    0.000003  -0.000091  -0.000170  -0.000157   0.000161   0.000107
    17  H   -0.000046   0.000656   0.001386   0.000161   0.000514  -0.000030
    18  C   -0.000063   0.000866   0.000139   0.000107  -0.000030   0.003518
    19  H    0.000059  -0.000014   0.001100   0.000080  -0.000026  -0.000280
    20  O    0.000168  -0.000247  -0.003158   0.000042   0.000082   0.001316
    21  C   -0.000786   0.003099   0.015650   0.000415  -0.002524  -0.003240
    22  N    0.000257   0.000851   0.000305  -0.000060  -0.000123  -0.004364
    23  H   -0.000092   0.000606   0.000064   0.000113  -0.000147  -0.000179
    24  O    0.000029  -0.000009  -0.001319   0.000009   0.000018   0.000202
    25  H    0.000005  -0.000168  -0.001656  -0.000050   0.000367   0.000644
    26  H    0.000006  -0.000017  -0.000031  -0.000025  -0.000009  -0.000279
    27  Cu   0.001075  -0.000916  -0.009701  -0.000324   0.000494   0.001619
    28  Cl   0.000113   0.000074   0.001087   0.000051  -0.000074   0.000263
              19         20         21         22         23         24
     1  C   -0.000014  -0.002668  -0.000566   0.003292  -0.000719  -0.000453
     2  C    0.000076   0.004184  -0.002652  -0.007724   0.000458   0.000401
     3  H    0.000003  -0.000007  -0.000117  -0.000032  -0.000020  -0.000018
     4  H    0.000001  -0.000187   0.000450   0.000320  -0.000021  -0.000024
     5  H   -0.000024   0.000196  -0.001278  -0.000570  -0.000062  -0.000058
     6  C    0.000037  -0.000295   0.002667   0.002658   0.000752   0.000031
     7  O    0.000030  -0.001857  -0.000746   0.004016  -0.000621  -0.000055
     8  O    0.000005  -0.000100   0.000138   0.000136  -0.000018  -0.000001
     9  H    0.000000   0.000020  -0.000006   0.000014   0.000007   0.000001
    10  N    0.000012   0.005417  -0.001092  -0.028784   0.002518   0.000302
    11  H    0.000103   0.001483   0.001761  -0.001379   0.000310   0.000393
    12  H   -0.000003  -0.000135   0.000237   0.000843  -0.000107  -0.000008
    13  H    0.000059   0.000168  -0.000786   0.000257  -0.000092   0.000029
    14  H   -0.000014  -0.000247   0.003099   0.000851   0.000606  -0.000009
    15  C    0.001100  -0.003158   0.015650   0.000305   0.000064  -0.001319
    16  H    0.000080   0.000042   0.000415  -0.000060   0.000113   0.000009
    17  H   -0.000026   0.000082  -0.002524  -0.000123  -0.000147   0.000018
    18  C   -0.000280   0.001316  -0.003240  -0.004364  -0.000179   0.000202
    19  H   -0.002804  -0.000145  -0.000096  -0.003975   0.000235  -0.000021
    20  O   -0.000145  -0.001310   0.002920  -0.003372   0.000214   0.000220
    21  C   -0.000096   0.002920  -0.015628  -0.004078  -0.001414   0.001548
    22  N   -0.003975  -0.003372  -0.004078   0.154974  -0.003947   0.000296
    23  H    0.000235   0.000214  -0.001414  -0.003947  -0.002916   0.000003
    24  O   -0.000021   0.000220   0.001548   0.000296   0.000003  -0.000850
    25  H    0.000034   0.000012   0.000804   0.000458   0.000133   0.000023
    26  H    0.000007   0.000007   0.000439   0.000069  -0.000011   0.000014
    27  Cu   0.002072  -0.005691   0.006840  -0.013851   0.001070  -0.000805
    28  Cl   0.000262   0.001637  -0.002595  -0.014055   0.000532   0.000099
              25         26         27         28
     1  C    0.000043   0.000004  -0.009129  -0.001566
     2  C    0.000011  -0.000019   0.001536   0.002506
     3  H    0.000003   0.000001   0.000015   0.000019
     4  H   -0.000006   0.000008   0.000400  -0.000071
     5  H    0.000054  -0.000036  -0.004176  -0.000103
     6  C   -0.000043  -0.000003  -0.001455  -0.002861
     7  O    0.000012   0.000004  -0.022826  -0.007289
     8  O   -0.000001   0.000002   0.001269  -0.000058
     9  H    0.000000   0.000000  -0.000219  -0.000042
    10  N   -0.000032  -0.000126  -0.016452   0.010642
    11  H   -0.000137   0.000039   0.021419   0.003178
    12  H    0.000002  -0.000002   0.000751  -0.000243
    13  H    0.000005   0.000006   0.001075   0.000113
    14  H   -0.000168  -0.000017  -0.000916   0.000074
    15  C   -0.001656  -0.000031  -0.009701   0.001087
    16  H   -0.000050  -0.000025  -0.000324   0.000051
    17  H    0.000367  -0.000009   0.000494  -0.000074
    18  C    0.000644  -0.000279   0.001619   0.000263
    19  H    0.000034   0.000007   0.002072   0.000262
    20  O    0.000012   0.000007  -0.005691   0.001637
    21  C    0.000804   0.000439   0.006840  -0.002595
    22  N    0.000458   0.000069  -0.013851  -0.014055
    23  H    0.000133  -0.000011   0.001070   0.000532
    24  O    0.000023   0.000014  -0.000805   0.000099
    25  H   -0.000261  -0.000039  -0.000252   0.000225
    26  H   -0.000039  -0.000065  -0.000065   0.000000
    27  Cu  -0.000252  -0.000065   0.808315   0.004821
    28  Cl   0.000225   0.000000   0.004821   0.079432
 Mulliken charges and spin densities:
               1          2
     1  C   -0.549584  -0.001152
     2  C    0.174398  -0.006444
     3  H    0.198989   0.000049
     4  H    0.197315   0.000122
     5  H    0.170317   0.000252
     6  C    0.297054   0.004916
     7  O   -0.426655   0.034312
     8  O   -0.380003  -0.001056
     9  H    0.450608   0.001411
    10  N   -0.644483   0.058726
    11  H    0.451796   0.000376
    12  H    0.431791  -0.002004
    13  H    0.389472  -0.002512
    14  H    0.229801   0.000322
    15  C   -0.028480  -0.007033
    16  H    0.196348   0.000053
    17  H    0.141001   0.000871
    18  C   -0.490530   0.002426
    19  H    0.393053  -0.003287
    20  O   -0.400669  -0.001254
    21  C    0.411740   0.000148
    22  N   -0.542525   0.082176
    23  H    0.399741  -0.003257
    24  O   -0.376935  -0.000032
    25  H    0.199092   0.000184
    26  H    0.426326  -0.000129
    27  Cu   0.178551   0.765832
    28  Cl  -0.497529   0.075984
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.017038  -0.000728
     2  C    0.626194  -0.006068
     6  C    0.297054   0.004916
     7  O   -0.426655   0.034312
     8  O    0.070604   0.000355
    10  N    0.176780   0.054209
    15  C    0.201321  -0.006711
    18  C    0.045912   0.003533
    20  O   -0.400669  -0.001254
    21  C    0.411740   0.000148
    22  N    0.250269   0.075632
    24  O    0.049390  -0.000161
    27  Cu   0.178551   0.765832
    28  Cl  -0.497529   0.075984
 APT charges:
               1
     1  C    0.199512
     2  C   -0.387465
     3  H    0.048351
     4  H    0.030846
     5  H   -0.010177
     6  C    1.867892
     7  O   -1.260275
     8  O   -0.994811
     9  H    0.454394
    10  N   -0.612901
    11  H    0.279517
    12  H    0.240207
    13  H    0.255530
    14  H    0.025103
    15  C    0.274447
    16  H    0.027625
    17  H   -0.003053
    18  C    0.012251
    19  H    0.270044
    20  O   -1.191400
    21  C    1.561530
    22  N   -0.689900
    23  H    0.243947
    24  O   -0.972991
    25  H    0.013018
    26  H    0.448936
    27  Cu   1.785861
    28  Cl  -0.916038
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.268532
     2  C   -0.107948
     6  C    1.867892
     7  O   -1.260275
     8  O   -0.540416
    10  N   -0.117164
    15  C    0.299550
    18  C    0.049841
    20  O   -1.191400
    21  C    1.561530
    22  N   -0.175909
    24  O   -0.524055
    27  Cu   1.785861
    28  Cl  -0.916038
 Electronic spatial extent (au):  <R**2>=           3778.4504
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.0008    Y=            -14.2269    Z=             11.1078  Tot=             18.2974
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -38.7397   YY=           -102.4439   ZZ=            -89.6599
   XY=              5.2196   XZ=              1.1444   YZ=              3.2168
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.2081   YY=            -25.4960   ZZ=            -12.7121
   XY=              5.2196   XZ=              1.1444   YZ=              3.2168
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             16.1442  YYY=            -93.5809  ZZZ=             50.8728  XYY=             -2.0032
  XXY=            -82.5474  XXZ=             19.6456  XZZ=              3.7899  YZZ=              2.7569
  YYZ=             23.4768  XYZ=             -2.9950
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1904.9978 YYYY=          -1567.7382 ZZZZ=           -439.6868 XXXY=             27.3714
 XXXZ=            -13.9089 YYYX=            -32.0032 YYYZ=             36.9952 ZZZX=             13.4353
 ZZZY=              8.0317 XXYY=           -549.9833 XXZZ=           -537.9948 YYZZ=           -329.3880
 XXYZ=             56.5024 YYXZ=              2.3162 ZZXY=              2.1474
 N-N= 1.586455846408D+03 E-N=-9.678844212704D+03  KE= 2.739398031951D+03
  Exact polarizability: 170.897   0.863 166.895   5.435  -7.928 137.960
 Approx polarizability: 146.361  -0.118 145.262   2.142  -8.175 131.647
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00013       0.14239       0.05081       0.04750
     2  C(13)             -0.00122      -1.36908      -0.48852      -0.45668
     3  H(1)               0.00015       0.68870       0.24575       0.22973
     4  H(1)              -0.00002      -0.10073      -0.03594      -0.03360
     5  H(1)               0.00008       0.35916       0.12816       0.11980
     6  C(13)             -0.00214      -2.41133      -0.86042      -0.80433
     7  O(17)              0.06722     -40.74896     -14.54024     -13.59239
     8  O(17)              0.00727      -4.40840      -1.57303      -1.47048
     9  H(1)               0.00039       1.75498       0.62622       0.58540
    10  N(14)              0.06577      21.25100       7.58289       7.08857
    11  H(1)               0.00152       6.78671       2.42167       2.26380
    12  H(1)              -0.00084      -3.75004      -1.33811      -1.25088
    13  H(1)              -0.00134      -5.98184      -2.13447      -1.99533
    14  H(1)               0.00004       0.16485       0.05882       0.05499
    15  C(13)             -0.00178      -2.00093      -0.71398      -0.66744
    16  H(1)               0.00006       0.27955       0.09975       0.09325
    17  H(1)               0.00050       2.23170       0.79632       0.74441
    18  C(13)              0.00251       2.82007       1.00627       0.94067
    19  H(1)              -0.00169      -7.53517      -2.68874      -2.51346
    20  O(17)             -0.00190       1.15316       0.41148       0.38465
    21  C(13)              0.00091       1.02779       0.36674       0.34283
    22  N(14)              0.08451      27.30494       9.74308       9.10795
    23  H(1)              -0.00137      -6.14603      -2.19306      -2.05010
    24  O(17)             -0.00031       0.18721       0.06680       0.06245
    25  H(1)              -0.00005      -0.21344      -0.07616      -0.07120
    26  H(1)               0.00000       0.01621       0.00578       0.00541
    27  Cu(63)            -0.03022     -35.84179     -12.78924     -11.95554
    28  Cl(35)             0.03934      17.24761       6.15437       5.75318
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000825      0.003496     -0.002672
     2   Atom        0.009517      0.000350     -0.009867
     3   Atom        0.000011      0.001406     -0.001416
     4   Atom       -0.001253      0.003030     -0.001777
     5   Atom       -0.002647      0.005119     -0.002472
     6   Atom        0.008445      0.000134     -0.008579
     7   Atom        0.086604     -0.084955     -0.001649
     8   Atom        0.008256     -0.005164     -0.003092
     9   Atom        0.002299     -0.000934     -0.001366
    10   Atom       -0.013540     -0.002621      0.016161
    11   Atom        0.000180      0.008007     -0.008188
    12   Atom       -0.006408     -0.005018      0.011426
    13   Atom       -0.005960      0.008555     -0.002595
    14   Atom        0.001152      0.002315     -0.003467
    15   Atom        0.005820      0.000156     -0.005976
    16   Atom        0.002961     -0.001652     -0.001309
    17   Atom        0.001570     -0.000246     -0.001324
    18   Atom        0.006487     -0.003283     -0.003203
    19   Atom        0.014976     -0.002236     -0.012740
    20   Atom       -0.003476      0.002492      0.000984
    21   Atom        0.000908      0.000277     -0.001185
    22   Atom        0.146836     -0.087819     -0.059017
    23   Atom        0.001957     -0.014256      0.012299
    24   Atom        0.000367      0.000297     -0.000664
    25   Atom        0.003263     -0.001720     -0.001543
    26   Atom        0.000585      0.000282     -0.000867
    27   Atom        2.103024     -0.621898     -1.481126
    28   Atom       -0.204080      0.378909     -0.174829
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003808      0.000492      0.000577
     2   Atom        0.006806      0.003582     -0.001514
     3   Atom        0.002052      0.000450      0.000554
     4   Atom        0.001767     -0.000180     -0.000537
     5   Atom        0.002496      0.000692      0.002553
     6   Atom        0.008917      0.003801     -0.006720
     7   Atom        0.029970      0.122052      0.034121
     8   Atom        0.006871      0.007321     -0.000804
     9   Atom        0.001547      0.000647     -0.000003
    10   Atom        0.065016     -0.074083     -0.082248
    11   Atom        0.013667      0.004354      0.003220
    12   Atom        0.002834     -0.012000     -0.001358
    13   Atom       -0.002184     -0.000562     -0.014165
    14   Atom       -0.004863      0.001812     -0.001953
    15   Atom       -0.008896     -0.000589      0.001477
    16   Atom       -0.000804      0.001433     -0.000046
    17   Atom       -0.001424     -0.000143      0.000095
    18   Atom       -0.002086     -0.001231      0.000216
    19   Atom        0.012196      0.003546     -0.003538
    20   Atom       -0.009554     -0.008005      0.012648
    21   Atom       -0.006073     -0.002647      0.004805
    22   Atom       -0.009437      0.083566     -0.004960
    23   Atom       -0.000918      0.011611     -0.000114
    24   Atom       -0.002223     -0.001062      0.001612
    25   Atom       -0.000428     -0.001087     -0.000138
    26   Atom       -0.001653     -0.000808      0.000823
    27   Atom        0.761204      1.697108     -2.388838
    28   Atom        0.048242     -0.012117     -0.138668
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0031    -0.415    -0.148    -0.138  0.8236 -0.4451 -0.3516
     1 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120  0.2632 -0.2491  0.9320
              Bcc     0.0058     0.776     0.277     0.259  0.5025  0.8601  0.0879
 
              Baa    -0.0113    -1.510    -0.539    -0.504 -0.2481  0.2670  0.9312
     2 C(13)  Bbb    -0.0021    -0.288    -0.103    -0.096 -0.3903  0.8522 -0.3483
              Bcc     0.0134     1.799     0.642     0.600  0.8866  0.4499  0.1072
 
              Baa    -0.0016    -0.828    -0.295    -0.276 -0.4247  0.1267  0.8964
     3 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256  0.6984 -0.5842  0.4135
              Bcc     0.0030     1.596     0.569     0.532  0.5761  0.8017  0.1596
 
              Baa    -0.0019    -1.009    -0.360    -0.336  0.9129 -0.3505 -0.2091
     4 H(1)   Bbb    -0.0018    -0.978    -0.349    -0.326  0.2317  0.0232  0.9725
              Bcc     0.0037     1.986     0.709     0.663  0.3361  0.9363 -0.1024
 
              Baa    -0.0034    -1.813    -0.647    -0.605  0.8831 -0.3519  0.3104
     5 H(1)   Bbb    -0.0032    -1.720    -0.614    -0.574 -0.3844 -0.1631  0.9087
              Bcc     0.0066     3.533     1.261     1.178  0.2691  0.9217  0.2793
 
              Baa    -0.0149    -2.003    -0.715    -0.668 -0.3322  0.5414  0.7724
     6 C(13)  Bbb     0.0008     0.106     0.038     0.035 -0.4314  0.6410 -0.6348
              Bcc     0.0141     1.897     0.677     0.633  0.8388  0.5441 -0.0206
 
              Baa    -0.1007     7.285     2.599     2.430  0.2539  0.7742 -0.5797
     7 O(17)  Bbb    -0.0790     5.713     2.039     1.906 -0.5384  0.6111  0.5803
              Bcc     0.1796   -12.998    -4.638    -4.336  0.8035  0.1648  0.5720
 
              Baa    -0.0104     0.755     0.269     0.252 -0.4691  0.6954  0.5444
     8 O(17)  Bbb    -0.0033     0.237     0.085     0.079 -0.0905 -0.6510  0.7536
              Bcc     0.0137    -0.992    -0.354    -0.331  0.8785  0.3042  0.3683
 
              Baa    -0.0017    -0.933    -0.333    -0.311 -0.3644  0.6941  0.6208
     9 H(1)   Bbb    -0.0013    -0.669    -0.239    -0.223  0.1302 -0.6221  0.7720
              Bcc     0.0030     1.602     0.572     0.534  0.9221  0.3622  0.1363
 
              Baa    -0.0762    -2.938    -1.048    -0.980  0.1969  0.6483  0.7355
    10 N(14)  Bbb    -0.0731    -2.818    -1.005    -0.940  0.8324 -0.5069  0.2239
              Bcc     0.1492     5.756     2.054     1.920 -0.5180 -0.5681  0.6395
 
              Baa    -0.0112    -5.993    -2.139    -1.999  0.7058 -0.4039 -0.5820
    11 H(1)   Bbb    -0.0081    -4.301    -1.535    -1.435  0.3780 -0.4801  0.7916
              Bcc     0.0193    10.295     3.673     3.434  0.5992  0.7787  0.1862
 
              Baa    -0.0129    -6.894    -2.460    -2.300  0.8756 -0.2422  0.4180
    12 H(1)   Bbb    -0.0048    -2.567    -0.916    -0.856  0.1687  0.9641  0.2053
              Bcc     0.0177     9.461     3.376     3.156 -0.4527 -0.1092  0.8849
 
              Baa    -0.0127    -6.763    -2.413    -2.256  0.2471  0.5553  0.7941
    13 H(1)   Bbb    -0.0056    -2.999    -1.070    -1.000  0.9670 -0.0893 -0.2384
              Bcc     0.0183     9.761     3.483     3.256 -0.0615  0.8269 -0.5590
 
              Baa    -0.0041    -2.203    -0.786    -0.735 -0.2031  0.1404  0.9690
    14 H(1)   Bbb    -0.0032    -1.687    -0.602    -0.563  0.7364  0.6742  0.0566
              Bcc     0.0073     3.890     1.388     1.298 -0.6454  0.7251 -0.2403
 
              Baa    -0.0071    -0.948    -0.338    -0.316 -0.4134 -0.6415  0.6463
    15 C(13)  Bbb    -0.0054    -0.719    -0.257    -0.240  0.4291  0.4888  0.7596
              Bcc     0.0124     1.667     0.595     0.556  0.8031 -0.5913 -0.0732
 
              Baa    -0.0019    -1.039    -0.371    -0.346  0.3002  0.7225 -0.6228
    16 H(1)   Bbb    -0.0016    -0.837    -0.299    -0.279 -0.1111  0.6750  0.7294
              Bcc     0.0035     1.876     0.669     0.626  0.9474 -0.1498  0.2829
 
              Baa    -0.0013    -0.711    -0.254    -0.237  0.0181 -0.0633  0.9978
    17 H(1)   Bbb    -0.0010    -0.548    -0.195    -0.183  0.4824  0.8747  0.0467
              Bcc     0.0024     1.259     0.449     0.420  0.8758 -0.4805 -0.0464
 
              Baa    -0.0037    -0.498    -0.178    -0.166  0.2106  0.9728  0.0968
    18 C(13)  Bbb    -0.0034    -0.450    -0.161    -0.150  0.0982 -0.1196  0.9879
              Bcc     0.0071     0.948     0.338     0.316  0.9726 -0.1986 -0.1208
 
              Baa    -0.0159    -8.485    -3.028    -2.830 -0.2809  0.4677  0.8381
    19 H(1)   Bbb    -0.0055    -2.915    -1.040    -0.972 -0.3585  0.7589 -0.5437
              Bcc     0.0214    11.400     4.068     3.803  0.8902  0.4532  0.0455
 
              Baa    -0.0112     0.813     0.290     0.271  0.3810  0.7558 -0.5326
    20 O(17)  Bbb    -0.0096     0.691     0.247     0.231  0.8041  0.0136  0.5944
              Bcc     0.0208    -1.505    -0.537    -0.502 -0.4565  0.6547  0.6025
 
              Baa    -0.0064    -0.856    -0.305    -0.286  0.4615  0.7560 -0.4642
    21 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132  0.6430  0.0754  0.7622
              Bcc     0.0093     1.251     0.446     0.417 -0.6112  0.6502  0.4513
 
              Baa    -0.0900    -3.471    -1.238    -1.158 -0.2281  0.6551  0.7203
    22 N(14)  Bbb    -0.0869    -3.352    -1.196    -1.118  0.2477  0.7545 -0.6077
              Bcc     0.1769     6.823     2.435     2.276  0.9416 -0.0398  0.3344
 
              Baa    -0.0143    -7.643    -2.727    -2.549  0.0772  0.9966 -0.0294
    23 H(1)   Bbb    -0.0055    -2.948    -1.052    -0.983  0.8349 -0.0807 -0.5444
              Bcc     0.0198    10.591     3.779     3.533  0.5449 -0.0175  0.8383
 
              Baa    -0.0021     0.154     0.055     0.051  0.4546  0.7436 -0.4903
    24 O(17)  Bbb    -0.0013     0.095     0.034     0.032  0.6360  0.1145  0.7632
              Bcc     0.0034    -0.248    -0.089    -0.083 -0.6236  0.6587  0.4209
 
              Baa    -0.0020    -1.061    -0.379    -0.354  0.2011  0.6821  0.7030
    25 H(1)   Bbb    -0.0015    -0.821    -0.293    -0.274 -0.0891  0.7275 -0.6803
              Bcc     0.0035     1.881     0.671     0.628  0.9755 -0.0742 -0.2071
 
              Baa    -0.0013    -0.698    -0.249    -0.233 -0.2132 -0.6149  0.7592
    26 H(1)   Bbb    -0.0012    -0.631    -0.225    -0.210  0.6868  0.4584  0.5641
              Bcc     0.0025     1.328     0.474     0.443  0.6949 -0.6417 -0.3246
 
              Baa    -4.0073  -567.356  -202.447  -189.250 -0.2831  0.5946  0.7525
    27 Cu(63) Bbb     1.2136   171.830    61.313    57.316  0.3036  0.7998 -0.5178
              Bcc     2.7936   395.527   141.134   131.933  0.9098 -0.0818  0.4069
 
              Baa    -0.2086   -10.916    -3.895    -3.641  0.8082  0.0716  0.5846
    28 Cl(35) Bbb    -0.2071   -10.840    -3.868    -3.616 -0.5835  0.2322  0.7782
              Bcc     0.4157    21.756     7.763     7.257  0.0800  0.9700 -0.2294
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 26 15:48:26 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Mon Jul 26 15:48:39 2021, MaxMem=  4294967296 cpu:       195.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 15:48:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 15:52:25 2021, MaxMem=  4294967296 cpu:      3601.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18060526D+00-5.59729722D+00 4.37015543D+00
 Polarizability= 1.70897220D+02 8.62928598D-01 1.66894635D+02
                 5.43549684D+00-7.92775185D+00 1.37960010D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.015451040    0.051912721   -0.016144983
      2        6           0.032816448   -0.032887375    0.053911608
      3        1           0.001476962   -0.000108932    0.000582309
      4        1          -0.000061255    0.002498992    0.002853896
      5        1           0.003483552    0.013861144    0.003514615
      6        6          -0.037032695   -0.002458731   -0.032666202
      7        8           0.007996555   -0.033329159    0.006216299
      8        8           0.001600417    0.004989206    0.010041765
      9        1           0.001033880   -0.001191626   -0.003208619
     10        7           0.003656681   -0.011318796   -0.033263393
     11        1          -0.003537610    0.014568029    0.014553989
     12        1           0.000713898    0.001489455   -0.002751165
     13        1          -0.000138752    0.000324805   -0.000459316
     14        1           0.000049463    0.000077814    0.000029130
     15        6           0.000069576   -0.000022937   -0.000009168
     16        1          -0.000056298    0.000044640    0.000007057
     17        1          -0.000055771    0.000027687   -0.000069337
     18        6           0.000104625   -0.000062648    0.000143207
     19        1          -0.000054906   -0.000125815    0.000084020
     20        8          -0.004081278   -0.000092788    0.000095499
     21        6           0.003555540    0.002151544   -0.000363101
     22        7          -0.000492113    0.000270597    0.000168874
     23        1           0.000046448   -0.000041542   -0.000133264
     24        8          -0.001396269   -0.001466052   -0.000596750
     25        1           0.000016494    0.000040611   -0.000051631
     26        1           0.000196195   -0.000031205   -0.000014749
     27       29           0.005612379   -0.009737932   -0.002403652
     28       17          -0.000071126    0.000618292   -0.000066941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.053911608 RMS     0.012982833
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 15:52:25 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.053231107 RMS     0.008670677
 Search for a local minimum.
 Step number   1 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86707D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00541  -0.00117   0.00072   0.00171   0.00316
     Eigenvalues ---    0.00385   0.00653   0.00936   0.01178   0.01326
     Eigenvalues ---    0.01525   0.01880   0.02079   0.02361   0.02911
     Eigenvalues ---    0.03003   0.03702   0.03716   0.04029   0.04083
     Eigenvalues ---    0.04339   0.04630   0.04784   0.04890   0.04902
     Eigenvalues ---    0.04994   0.05256   0.05568   0.05823   0.05903
     Eigenvalues ---    0.06206   0.07228   0.07535   0.08197   0.09674
     Eigenvalues ---    0.10119   0.11038   0.12322   0.13244   0.13686
     Eigenvalues ---    0.14139   0.14723   0.15519   0.16346   0.17009
     Eigenvalues ---    0.17048   0.18372   0.18870   0.20262   0.20644
     Eigenvalues ---    0.22508   0.24615   0.27103   0.29360   0.30097
     Eigenvalues ---    0.32257   0.34834   0.34869   0.36031   0.36215
     Eigenvalues ---    0.36223   0.36320   0.36845   0.36944   0.36952
     Eigenvalues ---    0.38075   0.42239   0.46800   0.47186   0.47735
     Eigenvalues ---    0.47878   0.49466   0.52979   0.55817   0.56533
     Eigenvalues ---    0.81302   0.83249   0.91123
 Eigenvalue     1 is  -5.41D-03 should be greater than     0.000000 Eigenvector:
                          D10       D11       D17       D18       D16
   1                    0.30319   0.27928  -0.27721  -0.27699  -0.24666
                          D14       D9        D6        D3        D15
   1                    0.21461  -0.21272  -0.19862  -0.19427   0.19070
 Eigenvalue     2 is  -1.17D-03 should be greater than     0.000000 Eigenvector:
                          D2        D8        D5        D3        D9
   1                    0.34585   0.33211   0.31801   0.31204   0.29830
                          D6        D1        D7        D4        D11
   1                    0.28420   0.27237   0.25864   0.24454   0.15401
 RFO step:  Lambda=-6.67079744D-02 EMin=-5.41253059D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.569
 Iteration  1 RMS(Cart)=  0.11085876 RMS(Int)=  0.00915615
 Iteration  2 RMS(Cart)=  0.01952027 RMS(Int)=  0.00308058
 Iteration  3 RMS(Cart)=  0.00039536 RMS(Int)=  0.00307389
 Iteration  4 RMS(Cart)=  0.00000305 RMS(Int)=  0.00307389
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00307389
 ITry= 1 IFail=0 DXMaxC= 6.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88899   0.05323   0.00000   0.01611   0.01611   2.90510
    R2        2.04876  -0.00095   0.00000   0.00021   0.00021   2.04897
    R3        2.04960  -0.00030   0.00000   0.00111   0.00111   2.05071
    R4        2.05077   0.00354   0.00000  -0.01368  -0.01368   2.03709
    R5        2.85606   0.00906   0.00000  -0.03786  -0.03436   2.82170
    R6        2.77883   0.02708   0.00000   0.00305   0.00694   2.78576
    R7        2.12795   0.00745   0.00000   0.02020   0.02020   2.14815
    R8        2.30522   0.02971   0.00000   0.01876   0.01790   2.32312
    R9        2.45970   0.00053   0.00000   0.00952   0.00952   2.46922
   R10        3.80966   0.00578   0.00000  -0.00337  -0.00795   3.80171
   R11        1.81483  -0.00019   0.00000  -0.00096  -0.00096   1.81387
   R12        1.91160   0.00130   0.00000   0.00229   0.00229   1.91389
   R13        1.90781   0.00032   0.00000  -0.00013  -0.00013   1.90768
   R14        3.93826   0.00747   0.00000   0.01408   0.01376   3.95202
   R15        2.05679   0.00003   0.00000   0.00019   0.00019   2.05698
   R16        2.88172   0.00000   0.00000  -0.00091  -0.00091   2.88081
   R17        2.87607   0.00002   0.00000   0.00144   0.00144   2.87750
   R18        2.77996  -0.00062   0.00000   0.00137   0.00137   2.78133
   R19        2.04906  -0.00003   0.00000  -0.00018  -0.00018   2.04888
   R20        2.05156  -0.00003   0.00000   0.00005   0.00005   2.05161
   R21        2.05175  -0.00006   0.00000  -0.00025  -0.00025   2.05150
   R22        1.91280   0.00010   0.00000  -0.00003  -0.00003   1.91277
   R23        2.28782   0.00364   0.00000   0.00353   0.00353   2.29134
   R24        2.47994  -0.00196   0.00000  -0.00345  -0.00345   2.47648
   R25        1.90921   0.00014   0.00000  -0.00002  -0.00002   1.90919
   R26        3.86248  -0.00156   0.00000  -0.01183  -0.01183   3.85065
   R27        1.81191   0.00017   0.00000   0.00059   0.00059   1.81250
   R28        4.30312  -0.00061   0.00000   0.00207   0.00207   4.30519
    A1        1.93833  -0.00310   0.00000   0.00822   0.00819   1.94653
    A2        1.90524   0.00165   0.00000   0.00176   0.00176   1.90700
    A3        1.93397   0.01981   0.00000   0.00301   0.00298   1.93695
    A4        1.88265  -0.00192   0.00000  -0.01832  -0.01831   1.86434
    A5        1.89768  -0.00739   0.00000   0.00568   0.00561   1.90329
    A6        1.90500  -0.00982   0.00000  -0.00106  -0.00106   1.90394
    A7        1.91272   0.02803   0.00000   0.18196   0.17212   2.08484
    A8        1.93895   0.01652   0.00000   0.08967   0.06954   2.00849
    A9        1.20985   0.01605   0.00000   0.15651   0.14773   1.35759
   A10        1.86509  -0.01160   0.00000   0.01619   0.00427   1.86935
   A11        1.07924   0.00980   0.00000   0.04370   0.04059   1.11982
   A12        1.39724   0.00857   0.00000   0.09527   0.09360   1.49084
   A13        2.11703   0.00330   0.00000   0.00457   0.01114   2.12817
   A14        2.09150  -0.00237   0.00000   0.00730   0.00398   2.09548
   A15        2.07414  -0.00093   0.00000  -0.01156  -0.01485   2.05929
   A16        2.03134  -0.00304   0.00000  -0.01310  -0.01394   2.01740
   A17        1.98717  -0.00440   0.00000   0.00175   0.00175   1.98892
   A18        1.92008   0.00379   0.00000   0.01963   0.01787   1.93795
   A19        1.91515  -0.00688   0.00000  -0.00776  -0.01023   1.90492
   A20        1.93384   0.00480   0.00000  -0.02319  -0.01624   1.91761
   A21        1.84110   0.00025   0.00000  -0.00089   0.00030   1.84139
   A22        1.84107  -0.00705   0.00000  -0.01944  -0.02023   1.82084
   A23        2.00788   0.00507   0.00000   0.03319   0.02998   2.03786
   A24        1.90034  -0.00038   0.00000  -0.00045  -0.00044   1.89990
   A25        1.83407  -0.00073   0.00000  -0.00694  -0.00694   1.82714
   A26        1.87986   0.00077   0.00000  -0.00022  -0.00022   1.87964
   A27        1.99069   0.00212   0.00000   0.00264   0.00263   1.99332
   A28        1.96064   0.00002   0.00000   0.00138   0.00137   1.96201
   A29        1.89108  -0.00188   0.00000   0.00288   0.00287   1.89395
   A30        1.90289  -0.00010   0.00000  -0.00005  -0.00005   1.90284
   A31        1.95719  -0.00007   0.00000  -0.00108  -0.00108   1.95611
   A32        1.94283   0.00009   0.00000   0.00038   0.00038   1.94321
   A33        1.86292   0.00003   0.00000  -0.00036  -0.00036   1.86257
   A34        1.89691   0.00001   0.00000   0.00082   0.00082   1.89772
   A35        1.89857   0.00003   0.00000   0.00031   0.00031   1.89888
   A36        2.13433  -0.00097   0.00000   0.00174   0.00173   2.13606
   A37        2.06785   0.00106   0.00000   0.00062   0.00062   2.06847
   A38        2.08010  -0.00011   0.00000  -0.00263  -0.00264   2.07746
   A39        1.91847   0.00160   0.00000   0.00584   0.00586   1.92433
   A40        1.91098   0.00046   0.00000   0.00016   0.00017   1.91115
   A41        2.02213  -0.00365   0.00000  -0.01806  -0.01805   2.00408
   A42        1.84800  -0.00041   0.00000  -0.00007  -0.00010   1.84790
   A43        1.78717  -0.00019   0.00000   0.00513   0.00514   1.79231
   A44        1.96526   0.00243   0.00000   0.00891   0.00886   1.97412
   A45        1.98490  -0.00002   0.00000   0.00165   0.00165   1.98655
   A46        1.38835   0.00193   0.00000   0.00268  -0.00004   1.38831
   A47        1.62588  -0.00424   0.00000  -0.00363  -0.00152   1.62436
   A48        1.70404  -0.00065   0.00000   0.00222   0.00338   1.70743
   A49        2.66928   0.00076   0.00000  -0.02204  -0.02214   2.64714
   A50        1.61589   0.00109   0.00000   0.01416   0.01374   1.62963
   A51        3.09240   0.00128   0.00000   0.00490   0.00334   3.09574
   A52        3.01121   0.00438   0.00000  -0.03044  -0.02992   2.98129
    D1       -1.05379   0.00463   0.00000   0.05700   0.06607  -0.98772
    D2       -3.11079  -0.00860   0.00000  -0.13093  -0.13858   3.03381
    D3       -1.89057   0.00152   0.00000   0.02074   0.01926  -1.87132
    D4       -3.12736   0.00785   0.00000   0.07346   0.08256  -3.04480
    D5        1.09882  -0.00539   0.00000  -0.11447  -0.12209   0.97672
    D6        2.31904   0.00474   0.00000   0.03720   0.03575   2.35479
    D7        1.05732   0.00659   0.00000   0.07177   0.08088   1.13820
    D8       -0.99968  -0.00664   0.00000  -0.11616  -0.12378  -1.12346
    D9        0.22054   0.00348   0.00000   0.03551   0.03407   0.25460
   D10       -1.79609  -0.01832   0.00000  -0.23948  -0.24129  -2.03738
   D11        1.31060  -0.01853   0.00000  -0.22931  -0.23059   1.08000
   D12        0.30645   0.01038   0.00000  -0.02017  -0.02107   0.28538
   D13       -2.87005   0.01017   0.00000  -0.01000  -0.01038  -2.88043
   D14       -0.88863  -0.01370   0.00000  -0.15195  -0.15249  -1.04111
   D15        2.21806  -0.01391   0.00000  -0.14178  -0.14179   2.07627
   D16       -2.57952   0.02214   0.00000   0.23306   0.23215  -2.34738
   D17       -0.56143   0.02064   0.00000   0.23875   0.23674  -0.32469
   D18        1.67467   0.02562   0.00000   0.25877   0.25590   1.93058
   D19        1.61798  -0.01408   0.00000  -0.04827  -0.04534   1.57264
   D20       -2.64711  -0.01557   0.00000  -0.04258  -0.04075  -2.68786
   D21       -0.41101  -0.01059   0.00000  -0.02257  -0.02159  -0.43259
   D22        2.60178   0.00583   0.00000   0.03993   0.03856   2.64034
   D23       -1.66331   0.00433   0.00000   0.04562   0.04316  -1.62016
   D24        0.57279   0.00932   0.00000   0.06564   0.06232   0.63511
   D25       -0.02900  -0.00723   0.00000   0.06066   0.05955   0.03055
   D26       -3.13603  -0.00699   0.00000   0.05022   0.04872  -3.08731
   D27        0.07300   0.00222   0.00000   0.02029   0.02002   0.09302
   D28       -3.10264   0.00210   0.00000   0.03053   0.03080  -3.07185
   D29       -0.17465  -0.00080   0.00000  -0.05606  -0.05505  -0.22970
   D30       -2.85782  -0.00241   0.00000  -0.03342  -0.03236  -2.89018
   D31        0.33248   0.00847   0.00000   0.03627   0.03764   0.37012
   D32       -2.67873   0.00409   0.00000   0.06671   0.06756  -2.61117
   D33        1.66289   0.00219   0.00000   0.04821   0.04845   1.71134
   D34       -1.74482   0.00556   0.00000   0.03652   0.03637  -1.70845
   D35        1.52716   0.00118   0.00000   0.06697   0.06628   1.59344
   D36       -0.41441  -0.00071   0.00000   0.04847   0.04717  -0.36724
   D37        2.51722   0.00716   0.00000   0.03260   0.03360   2.55082
   D38       -0.49399   0.00277   0.00000   0.06305   0.06352  -0.43047
   D39       -2.43556   0.00088   0.00000   0.04455   0.04441  -2.39115
   D40       -1.13466  -0.00018   0.00000   0.00096   0.00096  -1.13370
   D41        0.92451  -0.00024   0.00000  -0.00017  -0.00017   0.92434
   D42        3.05606  -0.00019   0.00000  -0.00026  -0.00026   3.05580
   D43        3.10659  -0.00030   0.00000   0.00835   0.00835   3.11495
   D44       -1.11743  -0.00037   0.00000   0.00723   0.00723  -1.11020
   D45        1.01413  -0.00031   0.00000   0.00713   0.00713   1.02126
   D46        0.94601   0.00054   0.00000   0.00125   0.00125   0.94725
   D47        3.00517   0.00047   0.00000   0.00012   0.00012   3.00529
   D48       -1.14646   0.00053   0.00000   0.00003   0.00003  -1.14643
   D49        1.75614  -0.00126   0.00000  -0.01261  -0.01261   1.74353
   D50       -1.33937  -0.00050   0.00000  -0.00569  -0.00569  -1.34505
   D51       -2.44717  -0.00103   0.00000  -0.01628  -0.01628  -2.46345
   D52        0.74051  -0.00027   0.00000  -0.00936  -0.00936   0.73115
   D53       -0.24953  -0.00094   0.00000  -0.01024  -0.01024  -0.25977
   D54        2.93814  -0.00018   0.00000  -0.00333  -0.00332   2.93483
   D55        2.69254   0.00023   0.00000  -0.00977  -0.00977   2.68277
   D56        0.66943  -0.00045   0.00000  -0.01311  -0.01309   0.65633
   D57       -1.57600  -0.00118   0.00000  -0.01048  -0.01050  -1.58650
   D58        0.59993   0.00019   0.00000  -0.00991  -0.00990   0.59003
   D59       -1.42318  -0.00049   0.00000  -0.01324  -0.01323  -1.43641
   D60        2.61458  -0.00122   0.00000  -0.01062  -0.01064   2.60394
   D61       -1.61516  -0.00115   0.00000  -0.01654  -0.01653  -1.63169
   D62        2.64491  -0.00182   0.00000  -0.01987  -0.01986   2.62506
   D63        0.39949  -0.00256   0.00000  -0.01725  -0.01727   0.38222
   D64       -0.04882  -0.00048   0.00000  -0.00252  -0.00251  -0.05133
   D65        3.13739   0.00028   0.00000   0.00407   0.00406   3.14145
   D66        1.37991  -0.00144   0.00000  -0.01936  -0.01950   1.36040
   D67       -2.20005  -0.00041   0.00000  -0.03651  -0.03640  -2.23645
   D68       -2.81555  -0.00153   0.00000  -0.01822  -0.01837  -2.83392
   D69       -0.11233  -0.00050   0.00000  -0.03537  -0.03526  -0.14759
   D70       -0.83867  -0.00109   0.00000  -0.01176  -0.01186  -0.85053
   D71        1.86456  -0.00006   0.00000  -0.02891  -0.02875   1.83581
         Item               Value     Threshold  Converged?
 Maximum Force            0.053231     0.000450     NO 
 RMS     Force            0.008671     0.000300     NO 
 Maximum Displacement     0.643239     0.001800     NO 
 RMS     Displacement     0.123624     0.001200     NO 
 Predicted change in Energy=-4.611987D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:52:29 2021, MaxMem=  4294967296 cpu:        65.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.102029    2.616584   -0.237371
      2          6           0       -2.250376    1.154802   -0.689616
      3          1           0       -3.013421    2.986307    0.219037
      4          1           0       -1.908671    3.241378   -1.103325
      5          1           0       -1.289442    2.723367    0.462878
      6          6           0       -2.645382    0.114669    0.306211
      7          8           0       -1.901457   -0.818315    0.601840
      8          8           0       -3.800183    0.193952    0.912421
      9          1           0       -4.358676    0.907284    0.595298
     10          7           0       -1.106980    0.616455   -1.448550
     11          1           0       -1.575297    1.057894    0.219827
     12          1           0       -1.420511    0.108246   -2.266574
     13          1           0       -0.554193    1.383311   -1.802746
     14          1           0        2.230775    1.500154   -1.198194
     15          6           0        2.462347    0.664407   -0.540353
     16          1           0        4.322718    0.183706   -1.481111
     17          1           0        4.493078    1.395182   -0.242285
     18          6           0        3.974487    0.475968   -0.496809
     19          1           0        2.251389   -1.364812   -0.785497
     20          8           0        0.774155    0.600989    1.166333
     21          6           0        1.841470    1.042667    0.797584
     22          7           0        1.763732   -0.521750   -1.061130
     23          1           0        1.783727   -0.508568   -2.071145
     24          8           0        2.459043    1.922218    1.547515
     25          1           0        4.256334   -0.293396    0.215363
     26          1           0        3.295494    2.220826    1.185407
     27         29           0       -0.104139   -0.816480   -0.301978
     28         17           0        0.326728   -2.976824    0.278971
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.537315   0.000000
     3  H    1.084268   2.182268   0.000000
     4  H    1.085187   2.154464   1.741888   0.000000
     5  H    1.077984   2.170722   1.760880   1.762036   0.000000
     6  C    2.617306   1.493177   2.896438   3.507969   2.944219
     7  O    3.541616   2.383862   3.982229   4.403266   3.596858
     8  O    3.174098   2.427274   2.982788   4.114348   3.592193
     9  H    2.950847   2.481370   2.504720   3.786270   3.568738
    10  N    2.541180   1.474162   3.468654   2.766245   2.850602
    11  H    1.707628   1.136754   2.405614   2.574777   1.707217
    12  H    3.297558   2.066580   4.122966   3.377568   3.782320
    13  H    2.523323   2.041644   3.564407   2.403376   2.733020
    14  H    4.576329   4.523122   5.631943   4.491756   4.080115
    15  C    4.973562   4.740519   5.995992   5.105244   4.395647
    16  H    6.981631   6.691417   8.035173   6.951424   6.459514
    17  H    6.707256   6.762549   7.687133   6.718052   5.974853
    18  C    6.447760   6.264736   7.459564   6.528929   5.803513
    19  H    5.924881   5.159801   6.903589   6.214830   5.550598
    20  O    3.782255   3.591525   4.575242   4.395516   3.042659
    21  C    4.370301   4.355174   5.261408   4.744612   3.569229
    22  N    5.046963   4.365996   6.063537   5.258276   4.709062
    23  H    5.313041   4.577053   6.361737   5.350941   5.129429
    24  O    4.946852   5.269944   5.731055   5.276748   3.983644
    25  H    7.007264   6.727076   7.975324   7.227784   6.318051
    26  H    5.595908   5.950529   6.428237   5.776085   4.668644
    27  Cu   3.972615   2.939822   4.816281   4.512727   3.810573
    28  Cl   6.119778   4.964873   6.835138   6.750836   5.927732
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.229342   0.000000
     8  O    1.306653   2.174007   0.000000
     9  H    1.909761   3.002609   0.959856   0.000000
    10  N    2.386976   2.625616   3.606388   3.851678   0.000000
    11  H    1.429061   1.942286   2.485196   2.812625   1.788203
    12  H    2.849486   3.052479   3.971926   4.178706   1.012788
    13  H    3.229585   3.527650   4.395812   4.522312   1.009503
    14  H    5.287694   5.068605   6.521757   6.854850   3.461822
    15  C    5.206513   4.748247   6.446019   6.919179   3.683370
    16  H    7.194005   6.639510   8.468213   8.955537   5.447013
    17  H    7.273113   6.819252   8.458988   8.904670   5.781189
    18  C    6.678177   6.116283   7.906388   8.415482   5.171736
    19  H    5.230589   4.412425   6.475662   7.124744   3.955212
    20  O    3.559431   3.080905   4.599427   5.173573   3.221262
    21  C    4.608087   4.184624   5.706291   6.204922   3.730969
    22  N    4.659929   4.035719   5.946788   6.501521   3.112329
    23  H    5.065299   4.563045   6.369871   6.844244   3.163777
    24  O    5.555468   5.236295   6.524428   6.958312   4.837142
    25  H    6.914366   6.192196   8.101288   8.706571   5.688724
    26  H    6.364188   6.048573   7.384537   7.788449   5.375269
    27  Cu   2.773959   2.011776   4.019513   4.677345   2.091320
    28  Cl   4.288532   3.119008   5.242754   6.094208   4.236921
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.666079   0.000000
    13  H    2.288963   1.609793   0.000000
    14  H    4.085653   4.051016   2.852224   0.000000
    15  C    4.127381   4.285527   3.348130   1.088509   0.000000
    16  H    6.200321   5.797183   5.032571   2.487831   2.139412
    17  H    6.095284   6.381574   5.283004   2.458210   2.178703
    18  C    5.626039   5.689753   4.799760   2.140428   1.524459
    19  H    4.639365   4.224493   4.056879   2.894611   2.054831
    20  O    2.573823   4.104170   3.345441   2.919114   2.401414
    21  C    3.465304   4.571950   3.552036   2.084221   1.522709
    22  N    3.909635   3.462571   3.090636   2.079666   1.471815
    23  H    4.357224   3.268913   3.019456   2.235365   2.044436
    24  O    4.334249   5.734868   4.538091   2.787322   2.437477
    25  H    5.986145   6.208696   5.479534   3.052516   2.169536
    26  H    5.099938   6.214489   4.944753   2.708237   2.468770
    27  Cu   2.439234   2.539211   2.700728   3.409078   2.972658
    28  Cl   4.460958   4.364665   4.911247   5.084362   4.300084
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741088   0.000000
    18  C    1.084220   1.085668   0.000000
    19  H    2.678095   3.596918   2.537889   0.000000
    20  O    4.446953   4.055285   3.608850   3.139464   0.000000
    21  C    3.476616   2.869951   2.558586   2.910350   1.212525
    22  N    2.687464   3.434307   2.490248   1.012194   2.683542
    23  H    2.697009   3.782800   2.871807   1.613925   3.568139
    24  O    3.958319   2.760154   2.927025   4.036166   2.174809
    25  H    1.763536   1.765442   1.085609   2.483839   3.718849
    26  H    3.509326   2.038185   2.517025   4.222727   2.996896
    27  Cu   4.689114   5.101903   4.282940   2.466368   2.221836
    28  Cl   5.390248   6.061734   5.082298   2.726902   3.713266
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.430691   0.000000
    23  H    3.261789   1.010300   0.000000
    24  O    1.310497   3.641629   4.411289   0.000000
    25  H    2.820570   2.809741   3.374642   3.148624   0.000000
    26  H    1.911191   3.861987   4.510007   0.959135   2.861033
    27  Cu   2.907036   2.037675   2.605533   4.182223   4.422102
    28  Cl   4.326628   3.144557   3.706505   5.491500   4.758848
                   26         27         28
    26  H    0.000000
    27  Cu   4.795315   0.000000
    28  Cl   6.053987   2.278209   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.82D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.192556   -2.590166    0.386331
      2          6           0       -2.291453   -1.107397    0.779972
      3          1           0       -3.123436   -2.952913   -0.034994
      4          1           0       -1.997009   -3.183813    1.273448
      5          1           0       -1.398810   -2.748341   -0.325707
      6          6           0       -2.680209   -0.098678   -0.250043
      7          8           0       -1.918141    0.800242   -0.600009
      8          8           0       -3.849839   -0.170756   -0.828068
      9          1           0       -4.420197   -0.854569   -0.469717
     10          7           0       -1.117483   -0.570200    1.491568
     11          1           0       -1.634268   -1.066943   -0.146678
     12          1           0       -1.399063   -0.020123    2.293982
     13          1           0       -0.577859   -1.336864    1.865906
     14          1           0        2.188915   -1.556020    1.208548
     15          6           0        2.428319   -0.754915    0.511577
     16          1           0        4.321294   -0.287737    1.392188
     17          1           0        4.431551   -1.553600    0.201884
     18          6           0        3.943655   -0.610586    0.428502
     19          1           0        2.277556    1.287779    0.675894
     20          8           0        0.705151   -0.715063   -1.160515
     21          6           0        1.768070   -1.170669   -0.796040
     22          7           0        1.773580    0.470713    0.996749
     23          1           0        1.815524    0.498692    2.005790
     24          8           0        2.345011   -2.097278   -1.521257
     25          1           0        4.230315    0.120576   -0.321014
     26          1           0        3.180913   -2.403841   -1.164569
     27         29           0       -0.101993    0.785711    0.265231
     28         17           0        0.373958    2.907400   -0.414581
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6571930      0.4026922      0.3013801
 Leave Link  202 at Mon Jul 26 15:52:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1584.0882479370 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2146
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    289.364 Ang**2
 GePol: Cavity volume                                =    302.321 Ang**3
 Leave Link  301 at Mon Jul 26 15:52:30 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.04D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.20D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:52:32 2021, MaxMem=  4294967296 cpu:        30.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:52:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999843    0.000052   -0.003097    0.017458 Ang=   2.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.91291062671    
 Leave Link  401 at Mon Jul 26 15:52:48 2021, MaxMem=  4294967296 cpu:       237.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13815948.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    474.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.73D-15 for   1832    667.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2143.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.52D-12 for   1638   1624.
 E= -2747.38507536455    
 DIIS: error= 4.32D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.38507536455     IErMin= 1 ErrMin= 4.32D-02
 ErrMax= 4.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D+00 BMatP= 2.87D+00
 IDIUse=3 WtCom= 5.68D-01 WtEn= 4.32D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.16D-02 MaxDP=7.61D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.93D-02    CP:  1.22D+00
 E= -2745.32596749388     Delta-E=        2.059107870669 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.38507536455     IErMin= 1 ErrMin= 4.32D-02
 ErrMax= 6.71D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D+01 BMatP= 2.87D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D+00 0.141D+00
 Coeff:      0.859D+00 0.141D+00
 Gap=     0.035 Goal=   None    Shift=    0.000
 Gap=     0.508 Goal=   None    Shift=    0.000
 RMSDP=1.24D-01 MaxDP=1.60D+01 DE= 2.06D+00 OVMax= 5.17D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.78D-02    CP:  1.28D+00 -2.34D-01
 E= -2747.29572265242     Delta-E=       -1.969755158540 Rises=F Damp=F
 DIIS: error= 2.31D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.38507536455     IErMin= 3 ErrMin= 2.31D-02
 ErrMax= 2.31D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D+00 BMatP= 2.87D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-01 0.186D+00 0.726D+00
 Coeff:      0.874D-01 0.186D+00 0.726D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.23D-02 MaxDP=3.66D+00 DE=-1.97D+00 OVMax= 7.08D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.08D-03    CP:  9.98D-01  1.75D-02  3.49D-01
 E= -2747.43596738079     Delta-E=       -0.140244728369 Rises=F Damp=F
 DIIS: error= 2.35D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.43596738079     IErMin= 4 ErrMin= 2.35D-03
 ErrMax= 2.35D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-02 BMatP= 1.42D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-02 0.146D-01 0.936D-01 0.889D+00
 Coeff:      0.303D-02 0.146D-01 0.936D-01 0.889D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.84D-03 MaxDP=5.31D-01 DE=-1.40D-01 OVMax= 2.88D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.73D-03    CP:  9.61D-01  3.15D-02  2.92D-01  1.09D+00
 E= -2747.43920618042     Delta-E=       -0.003238799627 Rises=F Damp=F
 DIIS: error= 1.45D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.43920618042     IErMin= 5 ErrMin= 1.45D-03
 ErrMax= 1.45D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-03 BMatP= 1.78D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03-0.392D-02 0.282D-01 0.363D+00 0.612D+00
 Coeff:     -0.206D-03-0.392D-02 0.282D-01 0.363D+00 0.612D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.52D-03 MaxDP=2.00D-01 DE=-3.24D-03 OVMax= 1.21D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.13D-04    CP:  9.76D-01  2.36D-02  3.11D-01  1.06D+00  8.53D-01
 E= -2747.44075496314     Delta-E=       -0.001548782720 Rises=F Damp=F
 DIIS: error= 7.53D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.44075496314     IErMin= 6 ErrMin= 7.53D-04
 ErrMax= 7.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-03 BMatP= 8.24D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03-0.292D-02 0.232D-01 0.364D-01 0.216D+00 0.727D+00
 Coeff:     -0.181D-03-0.292D-02 0.232D-01 0.364D-01 0.216D+00 0.727D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.83D-03 MaxDP=2.24D-01 DE=-1.55D-03 OVMax= 6.15D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  9.92D-01  8.40D-03  3.45D-01  1.03D+00  7.72D-01
                    CP:  1.25D+00
 E= -2747.44111310079     Delta-E=       -0.000358137649 Rises=F Damp=F
 DIIS: error= 3.10D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.44111310079     IErMin= 7 ErrMin= 3.10D-04
 ErrMax= 3.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-04 BMatP= 2.03D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-05-0.684D-03 0.896D-02-0.766D-01-0.793D-01 0.221D+00
 Coeff-Com:  0.927D+00
 Coeff:      0.688D-05-0.684D-03 0.896D-02-0.766D-01-0.793D-01 0.221D+00
 Coeff:      0.927D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.80D-04 MaxDP=1.30D-01 DE=-3.58D-04 OVMax= 6.87D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.72D-04    CP:  9.99D-01 -1.61D-04  3.64D-01  9.99D-01  7.23D-01
                    CP:  1.45D+00  1.55D+00
 E= -2747.44123046449     Delta-E=       -0.000117363704 Rises=F Damp=F
 DIIS: error= 9.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.44123046449     IErMin= 8 ErrMin= 9.46D-05
 ErrMax= 9.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-05 BMatP= 3.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04 0.148D-03-0.143D-02-0.174D-01-0.532D-01-0.121D+00
 Coeff-Com:  0.281D+00 0.912D+00
 Coeff:      0.307D-04 0.148D-03-0.143D-02-0.174D-01-0.532D-01-0.121D+00
 Coeff:      0.281D+00 0.912D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=3.68D-02 DE=-1.17D-04 OVMax= 3.77D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.18D-05    CP:  1.00D+00 -1.91D-03  3.69D-01  9.89D-01  7.12D-01
                    CP:  1.46D+00  1.82D+00  1.66D+00
 E= -2747.44125297774     Delta-E=       -0.000022513251 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.44125297774     IErMin= 9 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.22D-06 BMatP= 3.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.160D-03-0.121D-02 0.245D-02-0.107D-01-0.851D-01
 Coeff-Com: -0.256D-02 0.386D+00 0.711D+00
 Coeff:      0.195D-04 0.160D-03-0.121D-02 0.245D-02-0.107D-01-0.851D-01
 Coeff:     -0.256D-02 0.386D+00 0.711D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.68D-05 MaxDP=1.31D-02 DE=-2.25D-05 OVMax= 1.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  1.00D+00 -2.44D-03  3.71D-01  9.84D-01  7.05D-01
                    CP:  1.45D+00  1.92D+00  1.97D+00  1.49D+00
 E= -2747.44125788601     Delta-E=       -0.000004908274 Rises=F Damp=F
 DIIS: error= 4.33D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.44125788601     IErMin=10 ErrMin= 4.33D-05
 ErrMax= 4.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-06 BMatP= 9.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-06-0.347D-05 0.564D-03 0.304D-02 0.972D-02 0.110D-01
 Coeff-Com: -0.643D-01-0.148D+00 0.985D-01 0.109D+01
 Coeff:     -0.491D-06-0.347D-05 0.564D-03 0.304D-02 0.972D-02 0.110D-01
 Coeff:     -0.643D-01-0.148D+00 0.985D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.69D-05 MaxDP=1.21D-02 DE=-4.91D-06 OVMax= 1.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  1.00D+00 -2.86D-03  3.73D-01  9.80D-01  6.99D-01
                    CP:  1.43D+00  2.00D+00  2.26D+00  1.92D+00  1.81D+00
 E= -2747.44126119841     Delta-E=       -0.000003312394 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.44126119841     IErMin=11 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 2.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-05-0.358D-04 0.390D-03 0.218D-03 0.395D-02 0.193D-01
 Coeff-Com: -0.915D-02-0.977D-01-0.139D+00 0.155D+00 0.107D+01
 Coeff:     -0.517D-05-0.358D-04 0.390D-03 0.218D-03 0.395D-02 0.193D-01
 Coeff:     -0.915D-02-0.977D-01-0.139D+00 0.155D+00 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.54D-05 MaxDP=8.54D-03 DE=-3.31D-06 OVMax= 1.14D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00 -2.77D-03  3.72D-01  9.79D-01  6.98D-01
                    CP:  1.42D+00  2.02D+00  2.39D+00  2.08D+00  2.37D+00
                    CP:  1.90D+00
 E= -2747.44126347967     Delta-E=       -0.000002281258 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.44126347967     IErMin=12 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05 0.191D-04-0.591D-03-0.226D-02-0.910D-02-0.136D-01
 Coeff-Com:  0.579D-01 0.149D+00-0.482D-01-0.956D+00-0.255D+00 0.208D+01
 Coeff:     -0.176D-05 0.191D-04-0.591D-03-0.226D-02-0.910D-02-0.136D-01
 Coeff:      0.579D-01 0.149D+00-0.482D-01-0.956D+00-0.255D+00 0.208D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.13D-02 DE=-2.28D-06 OVMax= 2.39D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  1.00D+00 -2.58D-03  3.72D-01  9.79D-01  6.96D-01
                    CP:  1.41D+00  2.03D+00  2.50D+00  2.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.44126724480     Delta-E=       -0.000003765131 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.44126724480     IErMin=13 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-07 BMatP= 7.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-05 0.353D-04-0.594D-03-0.805D-03-0.544D-02-0.195D-01
 Coeff-Com:  0.229D-01 0.112D+00 0.112D+00-0.368D+00-0.983D+00 0.472D+00
 Coeff-Com:  0.166D+01
 Coeff:      0.520D-05 0.353D-04-0.594D-03-0.805D-03-0.544D-02-0.195D-01
 Coeff:      0.229D-01 0.112D+00 0.112D+00-0.368D+00-0.983D+00 0.472D+00
 Coeff:      0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.11D-05 MaxDP=1.19D-02 DE=-3.77D-06 OVMax= 2.89D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  9.99D-01 -2.38D-03  3.71D-01  9.78D-01  6.94D-01
                    CP:  1.41D+00  2.05D+00  2.58D+00  2.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.44126991885     Delta-E=       -0.000002674056 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.44126991885     IErMin=14 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-07 BMatP= 3.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05 0.424D-05 0.129D-03 0.681D-03 0.288D-02 0.218D-02
 Coeff-Com: -0.209D-01-0.471D-01 0.453D-01 0.353D+00-0.906D-01-0.845D+00
 Coeff-Com:  0.367D+00 0.123D+01
 Coeff:      0.124D-05 0.424D-05 0.129D-03 0.681D-03 0.288D-02 0.218D-02
 Coeff:     -0.209D-01-0.471D-01 0.453D-01 0.353D+00-0.906D-01-0.845D+00
 Coeff:      0.367D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.34D-05 MaxDP=6.44D-03 DE=-2.67D-06 OVMax= 1.51D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  9.99D-01 -2.23D-03  3.70D-01  9.78D-01  6.94D-01
                    CP:  1.42D+00  2.06D+00  2.61D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2747.44127047975     Delta-E=       -0.000000560896 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.44127047975     IErMin=15 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-08 BMatP= 1.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-06-0.490D-05 0.183D-03 0.384D-03 0.200D-02 0.393D-02
 Coeff-Com: -0.120D-01-0.360D-01-0.435D-02 0.194D+00 0.157D+00-0.392D+00
 Coeff-Com: -0.200D+00 0.455D+00 0.832D+00
 Coeff:     -0.213D-06-0.490D-05 0.183D-03 0.384D-03 0.200D-02 0.393D-02
 Coeff:     -0.120D-01-0.360D-01-0.435D-02 0.194D+00 0.157D+00-0.392D+00
 Coeff:     -0.200D+00 0.455D+00 0.832D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.52D-03 DE=-5.61D-07 OVMax= 3.25D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  9.98D-01 -2.20D-03  3.70D-01  9.78D-01  6.94D-01
                    CP:  1.42D+00  2.06D+00  2.62D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.08D+00  1.23D+00
 E= -2747.44127052947     Delta-E=       -0.000000049720 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.44127052947     IErMin=16 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-08 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-07-0.317D-05 0.625D-04-0.120D-04 0.162D-03 0.104D-02
 Coeff-Com:  0.325D-04-0.298D-02-0.121D-01-0.695D-02 0.786D-01 0.429D-01
 Coeff-Com: -0.154D+00-0.110D+00 0.307D+00 0.856D+00
 Coeff:     -0.860D-07-0.317D-05 0.625D-04-0.120D-04 0.162D-03 0.104D-02
 Coeff:      0.325D-04-0.298D-02-0.121D-01-0.695D-02 0.786D-01 0.429D-01
 Coeff:     -0.154D+00-0.110D+00 0.307D+00 0.856D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.93D-06 MaxDP=3.71D-04 DE=-4.97D-08 OVMax= 7.93D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.12D-07    CP:  9.98D-01 -2.20D-03  3.70D-01  9.78D-01  6.94D-01
                    CP:  1.42D+00  2.06D+00  2.62D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.30D+00
                    CP:  1.48D+00
 E= -2747.44127054315     Delta-E=       -0.000000013683 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.44127054315     IErMin=17 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-06 0.534D-06-0.484D-04-0.102D-03-0.616D-03-0.121D-02
 Coeff-Com:  0.401D-02 0.122D-01-0.227D-03-0.665D-01-0.355D-01 0.139D+00
 Coeff-Com:  0.314D-01-0.174D+00-0.215D+00 0.195D+00 0.111D+01
 Coeff:     -0.198D-06 0.534D-06-0.484D-04-0.102D-03-0.616D-03-0.121D-02
 Coeff:      0.401D-02 0.122D-01-0.227D-03-0.665D-01-0.355D-01 0.139D+00
 Coeff:      0.314D-01-0.174D+00-0.215D+00 0.195D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.91D-06 MaxDP=5.09D-04 DE=-1.37D-08 OVMax= 5.56D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  9.98D-01 -2.18D-03  3.70D-01  9.78D-01  6.95D-01
                    CP:  1.42D+00  2.06D+00  2.63D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.32D+00
                    CP:  1.81D+00  1.76D+00
 E= -2747.44127055365     Delta-E=       -0.000000010494 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.44127055365     IErMin=18 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-09 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-07 0.191D-05-0.530D-04-0.198D-04-0.254D-03-0.931D-03
 Coeff-Com:  0.115D-02 0.523D-02 0.691D-02-0.157D-01-0.528D-01 0.148D-01
 Coeff-Com:  0.920D-01 0.179D-01-0.221D+00-0.442D+00 0.277D+00 0.132D+01
 Coeff:      0.724D-07 0.191D-05-0.530D-04-0.198D-04-0.254D-03-0.931D-03
 Coeff:      0.115D-02 0.523D-02 0.691D-02-0.157D-01-0.528D-01 0.148D-01
 Coeff:      0.920D-01 0.179D-01-0.221D+00-0.442D+00 0.277D+00 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=5.37D-04 DE=-1.05D-08 OVMax= 7.15D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  9.98D-01 -2.16D-03  3.70D-01  9.78D-01  6.95D-01
                    CP:  1.42D+00  2.06D+00  2.64D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.34D+00
                    CP:  2.07D+00  2.57D+00  2.20D+00
 E= -2747.44127056379     Delta-E=       -0.000000010145 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.44127056379     IErMin=19 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-09 BMatP= 3.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-06-0.392D-06 0.339D-04 0.783D-04 0.485D-03 0.798D-03
 Coeff-Com: -0.330D-02-0.965D-02 0.138D-02 0.530D-01 0.241D-01-0.114D+00
 Coeff-Com: -0.182D-01 0.154D+00 0.163D+00-0.224D+00-0.933D+00 0.138D+00
 Coeff-Com:  0.177D+01
 Coeff:      0.200D-06-0.392D-06 0.339D-04 0.783D-04 0.485D-03 0.798D-03
 Coeff:     -0.330D-02-0.965D-02 0.138D-02 0.530D-01 0.241D-01-0.114D+00
 Coeff:     -0.182D-01 0.154D+00 0.163D+00-0.224D+00-0.933D+00 0.138D+00
 Coeff:      0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=5.84D-04 DE=-1.01D-08 OVMax= 1.05D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.82D-07    CP:  9.98D-01 -2.13D-03  3.70D-01  9.78D-01  6.95D-01
                    CP:  1.42D+00  2.06D+00  2.65D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  1.36D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.44127057326     Delta-E=       -0.000000009466 Rises=F Damp=F
 DIIS: error= 6.93D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44127057326     IErMin=20 ErrMin= 6.93D-07
 ErrMax= 6.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-07-0.106D-05 0.449D-04 0.364D-04 0.312D-03 0.699D-03
 Coeff-Com: -0.186D-02-0.604D-02-0.259D-02 0.277D-01 0.341D-01-0.515D-01
 Coeff-Com: -0.505D-01 0.483D-01 0.175D+00 0.144D+00-0.513D+00-0.643D+00
 Coeff-Com:  0.701D+00 0.114D+01
 Coeff:      0.824D-07-0.106D-05 0.449D-04 0.364D-04 0.312D-03 0.699D-03
 Coeff:     -0.186D-02-0.604D-02-0.259D-02 0.277D-01 0.341D-01-0.515D-01
 Coeff:     -0.505D-01 0.483D-01 0.175D+00 0.144D+00-0.513D+00-0.643D+00
 Coeff:      0.701D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=3.72D-04 DE=-9.47D-09 OVMax= 7.12D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.44127057628     Delta-E=       -0.000000003023 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44127057628     IErMin=20 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-10 BMatP= 7.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-07 0.218D-05-0.143D-04-0.999D-04-0.186D-03 0.788D-03
 Coeff-Com:  0.244D-02-0.821D-03-0.131D-01-0.158D-02 0.300D-01-0.462D-02
 Coeff-Com: -0.479D-01-0.146D-01 0.135D+00 0.232D+00-0.268D+00-0.508D+00
 Coeff-Com:  0.347D+00 0.111D+01
 Coeff:     -0.571D-07 0.218D-05-0.143D-04-0.999D-04-0.186D-03 0.788D-03
 Coeff:      0.244D-02-0.821D-03-0.131D-01-0.158D-02 0.300D-01-0.462D-02
 Coeff:     -0.479D-01-0.146D-01 0.135D+00 0.232D+00-0.268D+00-0.508D+00
 Coeff:      0.347D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=2.16D-04 DE=-3.02D-09 OVMax= 3.56D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  1.00D+00
 E= -2747.44127057689     Delta-E=       -0.000000000611 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44127057689     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-11 BMatP= 1.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-07 0.337D-05 0.984D-05 0.535D-04 0.460D-04-0.958D-04
 Coeff-Com: -0.178D-03-0.224D-03 0.483D-03 0.105D-02 0.136D-03-0.269D-02
 Coeff-Com: -0.867D-02-0.467D-02 0.573D-01 0.470D-01-0.110D+00-0.129D+00
 Coeff-Com:  0.951D-01 0.105D+01
 Coeff:     -0.216D-07 0.337D-05 0.984D-05 0.535D-04 0.460D-04-0.958D-04
 Coeff:     -0.178D-03-0.224D-03 0.483D-03 0.105D-02 0.136D-03-0.269D-02
 Coeff:     -0.867D-02-0.467D-02 0.573D-01 0.470D-01-0.110D+00-0.129D+00
 Coeff:      0.951D-01 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=3.87D-05 DE=-6.11D-10 OVMax= 7.09D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.19D+00
 E= -2747.44127057688     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 7.49D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44127057689     IErMin=20 ErrMin= 7.49D-08
 ErrMax= 7.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-11 BMatP= 3.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-05 0.357D-04 0.959D-04-0.270D-03-0.940D-03 0.108D-03
 Coeff-Com:  0.467D-02 0.127D-02-0.102D-01 0.466D-03 0.159D-01 0.442D-02
 Coeff-Com: -0.434D-01-0.694D-01 0.937D-01 0.153D+00-0.140D+00-0.354D+00
 Coeff-Com:  0.206D+00 0.114D+01
 Coeff:      0.392D-05 0.357D-04 0.959D-04-0.270D-03-0.940D-03 0.108D-03
 Coeff:      0.467D-02 0.127D-02-0.102D-01 0.466D-03 0.159D-01 0.442D-02
 Coeff:     -0.434D-01-0.694D-01 0.937D-01 0.153D+00-0.140D+00-0.354D+00
 Coeff:      0.206D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.63D-05 DE= 1.18D-11 OVMax= 3.09D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.54D-08    CP:  1.00D+00  1.25D+00  1.59D+00
 E= -2747.44127057703     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44127057703     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.134D-04-0.892D-04-0.230D-03 0.509D-04 0.131D-02
 Coeff-Com:  0.649D-04-0.282D-02 0.274D-03 0.495D-02 0.275D-02-0.104D-01
 Coeff-Com: -0.350D-01 0.153D-01 0.736D-01-0.761D-02-0.132D+00-0.223D+00
 Coeff-Com:  0.345D+00 0.969D+00
 Coeff:      0.594D-05 0.134D-04-0.892D-04-0.230D-03 0.509D-04 0.131D-02
 Coeff:      0.649D-04-0.282D-02 0.274D-03 0.495D-02 0.275D-02-0.104D-01
 Coeff:     -0.350D-01 0.153D-01 0.736D-01-0.761D-02-0.132D+00-0.223D+00
 Coeff:      0.345D+00 0.969D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=4.89D-06 DE=-1.49D-10 OVMax= 1.89D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.27D+00  1.59D+00  1.35D+00
 E= -2747.44127057697     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 4.36D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44127057703     IErMin=20 ErrMin= 4.36D-08
 ErrMax= 4.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-12 BMatP= 4.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.293D-05 0.472D-04 0.498D-04-0.911D-04-0.304D-03
 Coeff-Com:  0.246D-03 0.384D-03-0.720D-03-0.372D-03 0.294D-02 0.367D-02
 Coeff-Com: -0.959D-02-0.109D-01 0.204D-01 0.363D-01-0.644D-01-0.186D+00
 Coeff-Com:  0.122D+00 0.109D+01
 Coeff:     -0.102D-04-0.293D-05 0.472D-04 0.498D-04-0.911D-04-0.304D-03
 Coeff:      0.246D-03 0.384D-03-0.720D-03-0.372D-03 0.294D-02 0.367D-02
 Coeff:     -0.959D-02-0.109D-01 0.204D-01 0.363D-01-0.644D-01-0.186D+00
 Coeff:      0.122D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=3.79D-06 DE= 6.28D-11 OVMax= 1.37D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  1.27D+00  1.48D+00  1.45D+00  1.37D+00
 E= -2747.44127057712     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44127057712     IErMin=20 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.55D-13 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04 0.687D-04-0.273D-04-0.475D-03 0.336D-04 0.103D-02
 Coeff-Com: -0.101D-03-0.190D-02-0.120D-02 0.340D-02 0.144D-01-0.483D-02
 Coeff-Com: -0.293D-01 0.151D-02 0.521D-01 0.888D-01-0.147D+00-0.386D+00
 Coeff-Com:  0.133D+00 0.128D+01
 Coeff:      0.313D-04 0.687D-04-0.273D-04-0.475D-03 0.336D-04 0.103D-02
 Coeff:     -0.101D-03-0.190D-02-0.120D-02 0.340D-02 0.144D-01-0.483D-02
 Coeff:     -0.293D-01 0.151D-02 0.521D-01 0.888D-01-0.147D+00-0.386D+00
 Coeff:      0.133D+00 0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.28D-06 DE=-1.54D-10 OVMax= 1.40D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.11D-09    CP:  1.00D+00  1.26D+00  1.40D+00  1.42D+00  1.57D+00
                    CP:  1.75D+00
 E= -2747.44127057704     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44127057712     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-13 BMatP= 9.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-05 0.669D-05 0.923D-04 0.121D-03-0.222D-03-0.267D-03
 Coeff-Com:  0.402D-03 0.799D-03-0.328D-03-0.220D-02 0.846D-03 0.439D-02
 Coeff-Com: -0.419D-02-0.104D-01 0.170D-01 0.792D-01-0.264D-01-0.538D+00
 Coeff-Com: -0.168D+00 0.165D+01
 Coeff:     -0.488D-05 0.669D-05 0.923D-04 0.121D-03-0.222D-03-0.267D-03
 Coeff:      0.402D-03 0.799D-03-0.328D-03-0.220D-02 0.846D-03 0.439D-02
 Coeff:     -0.419D-02-0.104D-01 0.170D-01 0.792D-01-0.264D-01-0.538D+00
 Coeff:     -0.168D+00 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.93D-06 DE= 8.19D-11 OVMax= 1.68D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.70D-09    CP:  1.00D+00  1.26D+00  1.39D+00  1.35D+00  1.75D+00
                    CP:  2.10D+00  2.21D+00
 E= -2747.44127057700     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.44127057712     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-13 BMatP= 5.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-04-0.187D-03-0.686D-04 0.431D-03 0.134D-03-0.120D-03
 Coeff-Com: -0.918D-03-0.168D-02-0.236D-02 0.535D-02 0.965D-02-0.606D-02
 Coeff-Com: -0.278D-01-0.438D-01 0.858D-01 0.253D+00-0.253D-01-0.914D+00
 Coeff-Com: -0.412D+00 0.208D+01
 Coeff:     -0.570D-04-0.187D-03-0.686D-04 0.431D-03 0.134D-03-0.120D-03
 Coeff:     -0.918D-03-0.168D-02-0.236D-02 0.535D-02 0.965D-02-0.606D-02
 Coeff:     -0.278D-01-0.438D-01 0.858D-01 0.253D+00-0.253D-01-0.914D+00
 Coeff:     -0.412D+00 0.208D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.76D-06 DE= 4.00D-11 OVMax= 2.33D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.24D+00  1.42D+00  1.48D+00  2.10D+00
                    CP:  2.47D+00  3.00D+00  2.10D+00
 E= -2747.44127057704     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 9.30D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.44127057712     IErMin=20 ErrMin= 9.30D-09
 ErrMax= 9.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-13 BMatP= 3.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-04-0.162D-03 0.502D-04 0.319D-03 0.635D-04-0.746D-03
 Coeff-Com: -0.860D-03 0.141D-04 0.193D-02 0.946D-03-0.265D-03-0.254D-02
 Coeff-Com: -0.163D-01-0.140D-01 0.844D-01 0.213D+00-0.251D+00-0.872D+00
 Coeff-Com:  0.892D+00 0.965D+00
 Coeff:     -0.278D-04-0.162D-03 0.502D-04 0.319D-03 0.635D-04-0.746D-03
 Coeff:     -0.860D-03 0.141D-04 0.193D-02 0.946D-03-0.265D-03-0.254D-02
 Coeff:     -0.163D-01-0.140D-01 0.844D-01 0.213D+00-0.251D+00-0.872D+00
 Coeff:      0.892D+00 0.965D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.74D-06 DE=-3.73D-11 OVMax= 1.09D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.00D+00  1.24D+00  1.47D+00  1.51D+00  2.20D+00
                    CP:  2.45D+00  3.00D+00  2.86D+00  1.32D+00
 E= -2747.44127057706     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.42D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.44127057712     IErMin=20 ErrMin= 3.42D-09
 ErrMax= 3.42D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-14 BMatP= 1.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-04 0.242D-04-0.118D-03-0.186D-03 0.116D-03 0.114D-02
 Coeff-Com:  0.136D-02-0.237D-02-0.432D-02 0.329D-02 0.108D-01 0.582D-02
 Coeff-Com: -0.407D-01-0.453D-01 0.114D+00 0.226D+00-0.287D+00-0.363D+00
 Coeff-Com:  0.432D+00 0.949D+00
 Coeff:      0.674D-04 0.242D-04-0.118D-03-0.186D-03 0.116D-03 0.114D-02
 Coeff:      0.136D-02-0.237D-02-0.432D-02 0.329D-02 0.108D-01 0.582D-02
 Coeff:     -0.407D-01-0.453D-01 0.114D+00 0.226D+00-0.287D+00-0.363D+00
 Coeff:      0.432D+00 0.949D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.53D-06 DE=-2.55D-11 OVMax= 5.65D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.61D-09    CP:  1.00D+00  1.23D+00  1.49D+00  1.56D+00  2.26D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  1.58D+00  1.25D+00
 E= -2747.44127057705     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.27D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.44127057712     IErMin=20 ErrMin= 1.27D-09
 ErrMax= 1.27D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.20D-15 BMatP= 3.69D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-04-0.349D-04-0.596D-04 0.150D-03 0.506D-03 0.186D-04
 Coeff-Com: -0.128D-02-0.663D-03 0.174D-02 0.298D-02-0.409D-03-0.981D-02
 Coeff-Com: -0.117D-01 0.167D-01 0.644D-01 0.987D-02-0.164D+00-0.225D-01
 Coeff-Com:  0.230D+00 0.885D+00
 Coeff:      0.214D-04-0.349D-04-0.596D-04 0.150D-03 0.506D-03 0.186D-04
 Coeff:     -0.128D-02-0.663D-03 0.174D-02 0.298D-02-0.409D-03-0.981D-02
 Coeff:     -0.117D-01 0.167D-01 0.644D-01 0.987D-02-0.164D+00-0.225D-01
 Coeff:      0.230D+00 0.885D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.42D-09 MaxDP=1.49D-07 DE= 1.27D-11 OVMax= 9.86D-08

 Error on total polarization charges =  0.01475
 SCF Done:  E(UBHandHLYP) =  -2747.44127058     A.U. after   31 cycles
            NFock= 31  Conv=0.14D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739247803268D+03 PE=-9.674403809845D+03 EE= 2.603626488062D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:57:33 2021, MaxMem=  4294967296 cpu:      4531.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13767251D+03


 **** Warning!!: The largest beta MO coefficient is  0.13771786D+03

 Leave Link  801 at Mon Jul 26 15:57:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:57:33 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:57:33 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:02:07 2021, MaxMem=  4294967296 cpu:      4373.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.50D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.90D+00 5.46D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-01 1.81D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.92D-03 6.92D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.54D-05 6.83D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.06D-07 4.40D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-09 6.36D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.87D-11 5.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-13 3.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.75D-15 5.79D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.63D-15 3.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:20:07 2021, MaxMem=  4294967296 cpu:     17271.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Mon Jul 26 16:20:17 2021, MaxMem=  4294967296 cpu:       143.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:20:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:23:59 2021, MaxMem=  4294967296 cpu:      3551.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.02606723D+00-5.98030972D+00 4.34619471D+00
 Polarizability= 1.68249436D+02 1.17946026D+00 1.68098063D+02
                 5.96743625D+00-8.06759413D+00 1.37435352D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.028261866    0.029301482   -0.026204691
      2        6           0.062928387   -0.025377988    0.063440248
      3        1           0.000609253   -0.000091735    0.000822998
      4        1          -0.000930604    0.001247831    0.001272118
      5        1           0.002734868    0.007121648    0.001272641
      6        6          -0.035483617   -0.004589271   -0.023227015
      7        8           0.000403875   -0.018723058   -0.003704927
      8        8           0.003184801    0.004940768    0.009342938
      9        1           0.000703583   -0.000773746   -0.002371875
     10        7          -0.006335132   -0.003950645   -0.028017007
     11        1          -0.000745180    0.014194399    0.011021743
     12        1          -0.001423167    0.003222537   -0.002101213
     13        1           0.001378028   -0.000872011    0.000149165
     14        1           0.000282872   -0.000170113   -0.000197456
     15        6          -0.000148659   -0.000377727    0.000051145
     16        1          -0.000041508   -0.000054992   -0.000084811
     17        1           0.000046527   -0.000125626   -0.000101238
     18        6           0.000086769    0.000010586    0.000276373
     19        1           0.000371967    0.000213284    0.000275831
     20        8          -0.001633145    0.000714558   -0.000036818
     21        6           0.002023248    0.001895181   -0.000159425
     22        7          -0.000268923    0.000721117    0.000580065
     23        1          -0.000251159    0.000029287    0.000113953
     24        8          -0.000541911   -0.000829481   -0.000311840
     25        1          -0.000048287    0.000014004    0.000004295
     26        1           0.000082744   -0.000071320    0.000186338
     27       29           0.000716448   -0.007990228   -0.001957688
     28       17           0.000559788    0.000371256   -0.000333849
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.063440248 RMS     0.013191105
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:23:59 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.026502648 RMS     0.005787149
 Search for a local minimum.
 Step number   2 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57871D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.48D-02 DEPred=-4.61D-02 R= 9.71D-01
 TightC=F SS=  1.41D+00  RLast= 7.27D-01 DXNew= 5.0454D-01 2.1809D+00
 Trust test= 9.71D-01 RLast= 7.27D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.513 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.81998.
 Iteration  1 RMS(Cart)=  0.14081814 RMS(Int)=  0.04409950
 Iteration  2 RMS(Cart)=  0.09393282 RMS(Int)=  0.01504279
 Iteration  3 RMS(Cart)=  0.00675795 RMS(Int)=  0.01440021
 Iteration  4 RMS(Cart)=  0.00022623 RMS(Int)=  0.01440005
 Iteration  5 RMS(Cart)=  0.00000786 RMS(Int)=  0.01440005
 Iteration  6 RMS(Cart)=  0.00000063 RMS(Int)=  0.01440005
 ITry= 1 IFail=0 DXMaxC= 8.46D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90510   0.02650   0.02932   0.00000   0.02932   2.93443
    R2        2.04897  -0.00020   0.00039   0.00000   0.00039   2.04936
    R3        2.05071  -0.00045   0.00201   0.00000   0.00201   2.05272
    R4        2.03709   0.00359  -0.02490   0.00000  -0.02490   2.01220
    R5        2.82170   0.00485  -0.06254   0.00000  -0.04821   2.77348
    R6        2.78576   0.01334   0.01263   0.00000   0.02713   2.81289
    R7        2.14815   0.00716   0.03677   0.00000   0.03677   2.18492
    R8        2.32312   0.01315   0.03257   0.00000   0.02945   2.35257
    R9        2.46922   0.00005   0.01732   0.00000   0.01732   2.48653
   R10        3.80171   0.00332  -0.01447   0.00000  -0.03457   3.76714
   R11        1.81387  -0.00020  -0.00175   0.00000  -0.00175   1.81211
   R12        1.91389   0.00052   0.00417   0.00000   0.00417   1.91807
   R13        1.90768   0.00004  -0.00023   0.00000  -0.00023   1.90746
   R14        3.95202   0.00418   0.02504   0.00000   0.02568   3.97770
   R15        2.05698  -0.00007   0.00035   0.00000   0.00035   2.05733
   R16        2.88081   0.00007  -0.00166   0.00000  -0.00166   2.87915
   R17        2.87750   0.00017   0.00261   0.00000   0.00261   2.88012
   R18        2.78133   0.00076   0.00249   0.00000   0.00249   2.78382
   R19        2.04888   0.00007  -0.00033   0.00000  -0.00033   2.04855
   R20        2.05161  -0.00011   0.00009   0.00000   0.00009   2.05171
   R21        2.05150  -0.00002  -0.00045   0.00000  -0.00045   2.05105
   R22        1.91277   0.00008  -0.00006   0.00000  -0.00006   1.91271
   R23        2.29134   0.00116   0.00642   0.00000   0.00642   2.29776
   R24        2.47648  -0.00089  -0.00629   0.00000  -0.00629   2.47019
   R25        1.90919  -0.00013  -0.00003   0.00000  -0.00003   1.90916
   R26        3.85065   0.00002  -0.02153   0.00000  -0.02153   3.82912
   R27        1.81250  -0.00002   0.00107   0.00000   0.00107   1.81358
   R28        4.30519  -0.00033   0.00377   0.00000   0.00377   4.30896
    A1        1.94653  -0.00165   0.01491   0.00000   0.01476   1.96128
    A2        1.90700   0.00070   0.00320   0.00000   0.00323   1.91023
    A3        1.93695   0.00922   0.00542   0.00000   0.00522   1.94217
    A4        1.86434  -0.00087  -0.03332   0.00000  -0.03325   1.83108
    A5        1.90329  -0.00340   0.01021   0.00000   0.00987   1.91316
    A6        1.90394  -0.00451  -0.00193   0.00000  -0.00195   1.90199
    A7        2.08484   0.01768   0.31325   0.00000   0.26869   2.35353
    A8        2.00849   0.00870   0.12657   0.00000   0.02211   2.03060
    A9        1.35759   0.00901   0.26887   0.00000   0.22617   1.58376
   A10        1.86935  -0.00568   0.00777   0.00000  -0.03568   1.83368
   A11        1.11982   0.00991   0.07387   0.00000   0.05778   1.17760
   A12        1.49084   0.00806   0.17034   0.00000   0.17120   1.66204
   A13        2.12817   0.00044   0.02028   0.00000   0.04613   2.17430
   A14        2.09548  -0.00091   0.00724   0.00000  -0.00580   2.08968
   A15        2.05929   0.00045  -0.02702   0.00000  -0.04009   2.01920
   A16        2.01740  -0.00018  -0.02537   0.00000  -0.02922   1.98818
   A17        1.98892  -0.00335   0.00319   0.00000   0.00319   1.99211
   A18        1.93795   0.00167   0.03253   0.00000   0.02363   1.96158
   A19        1.90492  -0.00336  -0.01863   0.00000  -0.02432   1.88059
   A20        1.91761   0.00186  -0.02955   0.00000  -0.00494   1.91266
   A21        1.84139  -0.00001   0.00054   0.00000   0.00446   1.84585
   A22        1.82084  -0.00360  -0.03682   0.00000  -0.03350   1.78735
   A23        2.03786   0.00348   0.05456   0.00000   0.03718   2.07505
   A24        1.89990   0.00046  -0.00081   0.00000  -0.00080   1.89910
   A25        1.82714  -0.00094  -0.01262   0.00000  -0.01260   1.81453
   A26        1.87964   0.00023  -0.00040   0.00000  -0.00038   1.87926
   A27        1.99332   0.00028   0.00478   0.00000   0.00473   1.99805
   A28        1.96201  -0.00165   0.00249   0.00000   0.00243   1.96445
   A29        1.89395   0.00168   0.00522   0.00000   0.00517   1.89912
   A30        1.90284  -0.00012  -0.00008   0.00000  -0.00009   1.90275
   A31        1.95611   0.00019  -0.00196   0.00000  -0.00197   1.95414
   A32        1.94321  -0.00008   0.00069   0.00000   0.00069   1.94390
   A33        1.86257  -0.00003  -0.00065   0.00000  -0.00065   1.86191
   A34        1.89772   0.00005   0.00149   0.00000   0.00149   1.89921
   A35        1.89888  -0.00002   0.00057   0.00000   0.00057   1.89945
   A36        2.13606   0.00001   0.00316   0.00000   0.00312   2.13918
   A37        2.06847   0.00049   0.00112   0.00000   0.00109   2.06956
   A38        2.07746  -0.00051  -0.00481   0.00000  -0.00484   2.07262
   A39        1.92433  -0.00040   0.01066   0.00000   0.01076   1.93509
   A40        1.91115  -0.00160   0.00031   0.00000   0.00035   1.91150
   A41        2.00408   0.00326  -0.03286   0.00000  -0.03283   1.97125
   A42        1.84790   0.00058  -0.00019   0.00000  -0.00037   1.84753
   A43        1.79231  -0.00167   0.00936   0.00000   0.00940   1.80172
   A44        1.97412  -0.00035   0.01612   0.00000   0.01588   1.99000
   A45        1.98655   0.00021   0.00300   0.00000   0.00300   1.98955
   A46        1.38831   0.00011  -0.00007   0.00000  -0.00858   1.37973
   A47        1.62436  -0.00211  -0.00277   0.00000   0.00640   1.63075
   A48        1.70743   0.00075   0.00615   0.00000   0.00966   1.71709
   A49        2.64714   0.00065  -0.04030   0.00000  -0.03895   2.60819
   A50        1.62963  -0.00032   0.02501   0.00000   0.02350   1.65313
   A51        3.09574   0.00086   0.00608   0.00000   0.00108   3.09682
   A52        2.98129   0.00340  -0.05445   0.00000  -0.05641   2.92488
    D1       -0.98772   0.00942   0.12024   0.00000   0.15559  -0.83213
    D2        3.03381  -0.01038  -0.25222   0.00000  -0.27694   2.75687
    D3       -1.87132   0.00082   0.03505   0.00000   0.02411  -1.84721
    D4       -3.04480   0.01105   0.15026   0.00000   0.18573  -2.85908
    D5        0.97672  -0.00876  -0.22221   0.00000  -0.24680   0.72992
    D6        2.35479   0.00245   0.06506   0.00000   0.05425   2.40903
    D7        1.13820   0.01040   0.14719   0.00000   0.18272   1.32092
    D8       -1.12346  -0.00941  -0.22527   0.00000  -0.24980  -1.37326
    D9        0.25460   0.00180   0.06200   0.00000   0.05125   0.30585
   D10       -2.03738  -0.01621  -0.43913   0.00000  -0.45442  -2.49180
   D11        1.08000  -0.01702  -0.41968   0.00000  -0.42786   0.65214
   D12        0.28538   0.00752  -0.03835   0.00000  -0.04872   0.23665
   D13       -2.88043   0.00671  -0.01889   0.00000  -0.02216  -2.90259
   D14       -1.04111  -0.00971  -0.27752   0.00000  -0.28356  -1.32467
   D15        2.07627  -0.01052  -0.25806   0.00000  -0.25699   1.81927
   D16       -2.34738   0.01763   0.42250   0.00000   0.39838  -1.94899
   D17       -0.32469   0.01657   0.43086   0.00000   0.40243   0.07774
   D18        1.93058   0.01995   0.46573   0.00000   0.42866   2.35924
   D19        1.57264  -0.01008  -0.08252   0.00000  -0.05680   1.51584
   D20       -2.68786  -0.01114  -0.07416   0.00000  -0.05275  -2.74061
   D21       -0.43259  -0.00777  -0.03929   0.00000  -0.02652  -0.45912
   D22        2.64034   0.00527   0.07018   0.00000   0.06318   2.70353
   D23       -1.62016   0.00421   0.07854   0.00000   0.06723  -1.55293
   D24        0.63511   0.00759   0.11342   0.00000   0.09346   0.72857
   D25        0.03055  -0.00439   0.10839   0.00000   0.10666   0.13721
   D26       -3.08731  -0.00358   0.08867   0.00000   0.08067  -3.00664
   D27        0.09302   0.00189   0.03644   0.00000   0.03354   0.12656
   D28       -3.07185   0.00111   0.05605   0.00000   0.05895  -3.01289
   D29       -0.22970  -0.00100  -0.10018   0.00000  -0.09084  -0.32054
   D30       -2.89018  -0.00228  -0.05890   0.00000  -0.05033  -2.94051
   D31        0.37012   0.00589   0.06851   0.00000   0.06766   0.43778
   D32       -2.61117   0.00249   0.12295   0.00000   0.12407  -2.48709
   D33        1.71134   0.00108   0.08817   0.00000   0.08820   1.79954
   D34       -1.70845   0.00502   0.06619   0.00000   0.06075  -1.64770
   D35        1.59344   0.00162   0.12064   0.00000   0.11717   1.71061
   D36       -0.36724   0.00021   0.08585   0.00000   0.08129  -0.28594
   D37        2.55082   0.00566   0.06115   0.00000   0.05935   2.61017
   D38       -0.43047   0.00225   0.11560   0.00000   0.11576  -0.31471
   D39       -2.39115   0.00084   0.08082   0.00000   0.07989  -2.31126
   D40       -1.13370  -0.00014   0.00175   0.00000   0.00175  -1.13195
   D41        0.92434  -0.00013  -0.00030   0.00000  -0.00030   0.92404
   D42        3.05580  -0.00008  -0.00047   0.00000  -0.00047   3.05533
   D43        3.11495   0.00057   0.01520   0.00000   0.01521   3.13016
   D44       -1.11020   0.00057   0.01315   0.00000   0.01316  -1.09704
   D45        1.02126   0.00063   0.01298   0.00000   0.01299   1.03425
   D46        0.94725  -0.00058   0.00227   0.00000   0.00226   0.94951
   D47        3.00529  -0.00057   0.00022   0.00000   0.00021   3.00550
   D48       -1.14643  -0.00052   0.00005   0.00000   0.00004  -1.14639
   D49        1.74353  -0.00068  -0.02295   0.00000  -0.02297   1.72057
   D50       -1.34505  -0.00021  -0.01035   0.00000  -0.01035  -1.35540
   D51       -2.46345  -0.00059  -0.02963   0.00000  -0.02966  -2.49310
   D52        0.73115  -0.00013  -0.01703   0.00000  -0.01704   0.71411
   D53       -0.25977  -0.00123  -0.01864   0.00000  -0.01863  -0.27840
   D54        2.93483  -0.00076  -0.00604   0.00000  -0.00601   2.92882
   D55        2.68277  -0.00087  -0.01778   0.00000  -0.01774   2.66503
   D56        0.65633  -0.00041  -0.02383   0.00000  -0.02374   0.63259
   D57       -1.58650  -0.00121  -0.01911   0.00000  -0.01923  -1.60573
   D58        0.59003  -0.00058  -0.01802   0.00000  -0.01798   0.57204
   D59       -1.43641  -0.00013  -0.02407   0.00000  -0.02398  -1.46039
   D60        2.60394  -0.00093  -0.01936   0.00000  -0.01947   2.58447
   D61       -1.63169  -0.00103  -0.03009   0.00000  -0.03006  -1.66175
   D62        2.62506  -0.00057  -0.03614   0.00000  -0.03607   2.58899
   D63        0.38222  -0.00137  -0.03143   0.00000  -0.03155   0.35067
   D64       -0.05133  -0.00036  -0.00457   0.00000  -0.00453  -0.05587
   D65        3.14145   0.00007   0.00739   0.00000   0.00736  -3.13438
   D66        1.36040  -0.00126  -0.03550   0.00000  -0.03695   1.32345
   D67       -2.23645  -0.00037  -0.06624   0.00000  -0.06493  -2.30138
   D68       -2.83392  -0.00114  -0.03343   0.00000  -0.03490  -2.86882
   D69       -0.14759  -0.00026  -0.06417   0.00000  -0.06288  -0.21046
   D70       -0.85053  -0.00155  -0.02158   0.00000  -0.02281  -0.87334
   D71        1.83581  -0.00067  -0.05233   0.00000  -0.05078   1.78502
         Item               Value     Threshold  Converged?
 Maximum Force            0.026503     0.000450     NO 
 RMS     Force            0.005787     0.000300     NO 
 Maximum Displacement     0.845673     0.001800     NO 
 RMS     Displacement     0.204050     0.001200     NO 
 Predicted change in Energy=-5.503423D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:24:05 2021, MaxMem=  4294967296 cpu:        90.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.222860    2.748667   -0.460992
      2          6           0       -2.123283    1.199460   -0.497472
      3          1           0       -3.192150    3.092012   -0.116502
      4          1           0       -2.129612    3.140934   -1.469642
      5          1           0       -1.457313    3.170878    0.146868
      6          6           0       -2.458111    0.118485    0.437097
      7          8           0       -1.789460   -0.921385    0.583435
      8          8           0       -3.533478    0.215770    1.189094
      9          1           0       -4.090593    0.968085    0.981271
     10          7           0       -1.086050    0.625218   -1.397518
     11          1           0       -1.453469    1.205296    0.444937
     12          1           0       -1.489703    0.134676   -2.189131
     13          1           0       -0.559981    1.392281   -1.789585
     14          1           0        2.208996    1.491983   -1.129775
     15          6           0        2.445031    0.624686   -0.515498
     16          1           0        4.350344    0.262829   -1.416500
     17          1           0        4.436309    1.399828   -0.101432
     18          6           0        3.959389    0.481218   -0.429275
     19          1           0        2.307228   -1.395895   -0.909636
     20          8           0        0.679827    0.451085    1.112468
     21          6           0        1.761810    0.919160    0.814672
     22          7           0        1.800489   -0.548189   -1.131173
     23          1           0        1.833140   -0.462025   -2.137245
     24          8           0        2.328749    1.764099    1.635252
     25          1           0        4.243064   -0.320706    0.244873
     26          1           0        3.176374    2.095170    1.330367
     27         29           0       -0.052090   -0.909229   -0.394001
     28         17           0        0.312123   -3.134170   -0.052959
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552833   0.000000
     3  H    1.084472   2.206664   0.000000
     4  H    1.086253   2.171284   1.721153   0.000000
     5  H    1.064809   2.178343   1.756485   1.750996   0.000000
     6  C    2.789222   1.467663   3.112418   3.588699   3.225358
     7  O    3.840306   2.403702   4.308690   4.564347   4.128866
     8  O    3.294855   2.408485   3.177082   4.194794   3.758904
     9  H    2.956184   2.471948   2.554089   3.817551   3.533085
    10  N    2.584271   1.488519   3.487367   2.724528   3.000558
    11  H    1.947989   1.156210   2.626389   2.805259   1.988057
    12  H    3.218219   2.096878   3.992487   3.156696   3.830988
    13  H    2.523909   2.037315   3.551987   2.371475   2.778213
    14  H    4.654877   4.387940   5.723565   4.653824   4.229697
    15  C    5.128691   4.604365   6.166417   5.307471   4.706390
    16  H    7.092207   6.605281   8.159870   7.090568   6.680550
    17  H    6.803910   6.574591   7.813904   6.929270   6.158982
    18  C    6.585024   6.125310   7.619618   6.725503   6.075103
    19  H    6.156328   5.151230   7.142375   6.370398   6.011937
    20  O    4.022469   3.318042   4.845314   4.668569   3.591243
    21  C    4.566400   4.110260   5.489088   5.029666   3.984840
    22  N    5.244592   4.341871   6.261554   5.400915   5.106675
    23  H    5.437785   4.593764   6.478280   5.397259   5.407609
    24  O    5.106933   4.968694   5.942417   5.604733   4.304484
    25  H    7.192182   6.587288   8.188995   7.452082   6.685437
    26  H    5.726060   5.677117   6.606453   6.089924   4.901926
    27  Cu   4.254050   2.957553   5.093811   4.677278   4.349077
    28  Cl   6.418754   4.990906   7.144880   6.880842   6.551677
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.244926   0.000000
     8  O    1.315818   2.168304   0.000000
     9  H    1.919099   3.003928   0.958929   0.000000
    10  N    2.346303   2.609777   3.584425   3.847528   0.000000
    11  H    1.480042   2.157509   2.420613   2.701545   1.966247
    12  H    2.799134   2.981987   3.949176   4.184573   1.014997
    13  H    3.191170   3.534953   4.370170   4.508083   1.009382
    14  H    5.111113   4.974644   6.323122   6.664519   3.417645
    15  C    5.020406   4.639924   6.230201   6.713614   3.639573
    16  H    7.057742   6.565005   8.303371   8.803188   5.448493
    17  H    7.033128   6.679616   8.159960   8.606202   5.725060
    18  C    6.485868   6.003511   7.670243   8.187118   5.139522
    19  H    5.178368   4.386031   6.412174   7.077856   3.979606
    20  O    3.226981   2.874183   4.220566   4.800147   3.073869
    21  C    4.311772   4.006569   5.354906   5.854978   3.618079
    22  N    4.586895   3.995859   5.866726   6.439438   3.127288
    23  H    5.037764   4.553717   6.350159   6.845507   3.201713
    24  O    5.201697   5.027702   6.079645   6.501483   4.706974
    25  H    6.718303   6.071802   7.852003   8.464816   5.656119
    26  H    6.037602   5.858073   6.969520   7.362133   5.269761
    27  Cu   2.745152   1.993485   3.986461   4.661029   2.104910
    28  Cl   4.300479   3.117381   5.249137   6.105902   4.230334
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.843565   0.000000
    13  H    2.413789   1.614184   0.000000
    14  H    3.996944   4.079816   2.848249   0.000000
    15  C    4.056827   4.303869   3.352997   1.088692   0.000000
    16  H    6.167451   5.892329   5.052340   2.485639   2.138449
    17  H    5.918265   6.409113   5.273787   2.454975   2.176577
    18  C    5.530603   5.736706   4.806785   2.139210   1.523581
    19  H    4.769058   4.289108   4.095011   2.897921   2.063270
    20  O    2.359107   3.963274   3.293158   2.906799   2.407562
    21  C    3.249092   4.495619   3.520896   2.075807   1.524093
    22  N    4.018343   3.522917   3.125819   2.080668   1.473135
    23  H    4.499936   3.376393   3.047350   2.230338   2.045828
    24  O    4.004284   5.644600   4.495834   2.780964   2.436701
    25  H    5.900780   6.244708   5.490226   3.051709   2.169068
    26  H    4.797011   6.164632   4.918181   2.711449   2.470710
    27  Cu   2.671872   2.525661   2.739080   3.379304   2.933133
    28  Cl   4.711283   4.300601   4.925971   5.114582   4.346520
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740563   0.000000
    18  C    1.084045   1.085716   0.000000
    19  H    2.680037   3.605863   2.546357   0.000000
    20  O    4.461369   4.060151   3.624004   3.185698   0.000000
    21  C    3.479858   2.867619   2.562919   2.937720   1.215921
    22  N    2.690896   3.435504   2.492627   1.012160   2.699696
    23  H    2.716837   3.793089   2.885793   1.613659   3.567146
    24  O    3.956495   2.755100   2.926951   4.057399   2.171694
    25  H    1.764138   1.765647   1.085371   2.497275   3.747671
    26  H    3.504420   2.030022   2.512826   4.237991   2.997206
    27  Cu   4.669117   5.055994   4.245769   2.463555   2.157685
    28  Cl   5.450328   6.129307   5.149290   2.781356   3.787806
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.437401   0.000000
    23  H    3.259843   1.010282   0.000000
    24  O    1.307170   3.644015   4.408287   0.000000
    25  H    2.831707   2.812725   3.391488   3.153438   0.000000
    26  H    1.910480   3.865177   4.513077   0.959704   2.855273
    27  Cu   2.845019   2.026283   2.606335   4.114966   4.382108
    28  Cl   4.391339   3.172551   3.714579   5.559665   4.843199
                   26         27         28
    26  H    0.000000
    27  Cu   4.735277   0.000000
    28  Cl   6.120745   2.280202   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.35D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.531487   -2.539529    0.767239
      2          6           0       -2.270358   -1.013064    0.653200
      3          1           0       -3.545646   -2.806591    0.491126
      4          1           0       -2.434122   -2.846606    1.804625
      5          1           0       -1.841934   -3.094778    0.175603
      6          6           0       -2.533053    0.008539   -0.367268
      7          8           0       -1.767500    0.953067   -0.634917
      8          8           0       -3.645439   -0.040404   -1.068394
      9          1           0       -4.267605   -0.706635   -0.770750
     10          7           0       -1.139775   -0.474393    1.457750
     11          1           0       -1.647824   -1.176073   -0.307372
     12          1           0       -1.454404    0.126290    2.213004
     13          1           0       -0.678931   -1.254841    1.902021
     14          1           0        2.032311   -1.710576    1.157714
     15          6           0        2.329086   -0.932828    0.456085
     16          1           0        4.300226   -0.697551    1.251205
     17          1           0        4.208664   -1.951565    0.047617
     18          6           0        3.844740   -0.961175    0.303478
     19          1           0        2.419290    1.118205    0.661538
     20          8           0        0.519954   -0.718808   -1.117951
     21          6           0        1.559896   -1.271451   -0.815347
     22          7           0        1.837909    0.353362    0.980097
     23          1           0        1.906671    0.355626    1.988034
     24          8           0        1.998736   -2.243172   -1.571568
     25          1           0        4.179383   -0.258686   -0.453194
     26          1           0        2.820338   -2.634366   -1.266659
     27         29           0        0.001450    0.842988    0.277597
     28         17           0        0.578568    2.975900   -0.285379
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6176396      0.4214560      0.3057280
 Leave Link  202 at Mon Jul 26 16:24:05 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1586.1383166944 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    290.519 Ang**2
 GePol: Cavity volume                                =    302.464 Ang**3
 Leave Link  301 at Mon Jul 26 16:24:05 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.97D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:24:06 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:24:06 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999290    0.000413   -0.002930    0.037561 Ang=   4.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.95461950224    
 Leave Link  401 at Mon Jul 26 16:24:10 2021, MaxMem=  4294967296 cpu:        66.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2160.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.63D-15 for   1678    142.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2160.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-13 for   1585   1568.
 E= -2747.36204602295    
 DIIS: error= 5.28D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.36204602295     IErMin= 1 ErrMin= 5.28D-02
 ErrMax= 5.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D+00 BMatP= 4.23D+00
 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.30D-02 MaxDP=8.99D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.05D-02    CP:  1.24D+00
 E= -2745.37141661383     Delta-E=        1.990629409122 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.11D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.36204602295     IErMin= 1 ErrMin= 5.28D-02
 ErrMax= 7.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D+01 BMatP= 4.23D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.804D+00 0.196D+00
 Coeff:      0.804D+00 0.196D+00
 Gap=    -0.217 Goal=   None    Shift=    0.000
 Gap=     0.581 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=1.68D+01 DE= 1.99D+00 OVMax= 4.23D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.52D-02    CP:  1.37D+00 -1.97D-01
 E= -2747.18650023139     Delta-E=       -1.815083617566 Rises=F Damp=F
 DIIS: error= 2.92D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.36204602295     IErMin= 3 ErrMin= 2.92D-02
 ErrMax= 2.92D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D+00 BMatP= 4.23D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D+00 0.247D+00 0.650D+00
 Coeff:      0.103D+00 0.247D+00 0.650D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=4.77D-02 MaxDP=5.17D+00 DE=-1.82D+00 OVMax= 1.07D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.79D-03    CP:  9.47D-01  8.66D-02  2.05D-01
 E= -2747.47954050547     Delta-E=       -0.293040274080 Rises=F Damp=F
 DIIS: error= 1.79D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.47954050547     IErMin= 4 ErrMin= 1.79D-03
 ErrMax= 1.79D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-02 BMatP= 2.93D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-02 0.232D-01 0.688D-01 0.904D+00
 Coeff:      0.413D-02 0.232D-01 0.688D-01 0.904D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.39D-03 MaxDP=7.70D-01 DE=-2.93D-01 OVMax= 4.34D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  8.98D-01  1.03D-01  1.22D-01  1.04D+00
 E= -2747.48673723561     Delta-E=       -0.007196730133 Rises=F Damp=F
 DIIS: error= 1.83D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.48673723561     IErMin= 4 ErrMin= 1.79D-03
 ErrMax= 1.83D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-02 BMatP= 2.98D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03-0.510D-02 0.146D-01 0.364D+00 0.627D+00
 Coeff:     -0.326D-03-0.510D-02 0.146D-01 0.364D+00 0.627D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.59D-03 MaxDP=2.43D-01 DE=-7.20D-03 OVMax= 1.93D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.33D-04    CP:  9.13D-01  9.87D-02  1.40D-01  1.04D+00  8.79D-01
 E= -2747.48972356850     Delta-E=       -0.002986332890 Rises=F Damp=F
 DIIS: error= 1.23D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.48972356850     IErMin= 6 ErrMin= 1.23D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-03 BMatP= 1.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03-0.430D-02 0.206D-01 0.367D-01 0.217D+00 0.730D+00
 Coeff:     -0.214D-03-0.430D-02 0.206D-01 0.367D-01 0.217D+00 0.730D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.31D-03 MaxDP=2.77D-01 DE=-2.99D-03 OVMax= 9.94D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.63D-04    CP:  9.31D-01  8.11D-02  1.74D-01  1.00D+00  7.98D-01
                    CP:  1.29D+00
 E= -2747.49045728077     Delta-E=       -0.000733712272 Rises=F Damp=F
 DIIS: error= 5.51D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49045728077     IErMin= 7 ErrMin= 5.51D-04
 ErrMax= 5.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.19D-04 BMatP= 4.16D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.138D-02 0.118D-01-0.853D-01-0.934D-01 0.227D+00
 Coeff-Com:  0.941D+00
 Coeff:      0.120D-04-0.138D-02 0.118D-01-0.853D-01-0.934D-01 0.227D+00
 Coeff:      0.941D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.42D-03 MaxDP=1.83D-01 DE=-7.34D-04 OVMax= 1.14D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  9.40D-01  7.00D-02  1.97D-01  9.74D-01  7.40D-01
                    CP:  1.51D+00  1.57D+00
 E= -2747.49072402611     Delta-E=       -0.000266745341 Rises=F Damp=F
 DIIS: error= 9.89D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49072402611     IErMin= 8 ErrMin= 9.89D-05
 ErrMax= 9.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.85D-05 BMatP= 8.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-04 0.726D-04-0.316D-03-0.168D-01-0.499D-01-0.123D+00
 Coeff-Com:  0.277D+00 0.913D+00
 Coeff:      0.397D-04 0.726D-04-0.316D-03-0.168D-01-0.499D-01-0.123D+00
 Coeff:      0.277D+00 0.913D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=4.53D-02 DE=-2.67D-04 OVMax= 5.77D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.41D-01  6.79D-02  2.02D-01  9.65D-01  7.25D-01
                    CP:  1.52D+00  1.78D+00  1.61D+00
 E= -2747.49076972501     Delta-E=       -0.000045698897 Rises=F Damp=F
 DIIS: error= 5.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49076972501     IErMin= 9 ErrMin= 5.25D-05
 ErrMax= 5.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-05 BMatP= 7.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04 0.224D-03-0.110D-02 0.364D-02-0.746D-02-0.865D-01
 Coeff-Com: -0.120D-03 0.395D+00 0.697D+00
 Coeff:      0.276D-04 0.224D-03-0.110D-02 0.364D-02-0.746D-02-0.865D-01
 Coeff:     -0.120D-03 0.395D+00 0.697D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.75D-02 DE=-4.57D-05 OVMax= 1.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.62D-05    CP:  9.41D-01  6.73D-02  2.04D-01  9.61D-01  7.16D-01
                    CP:  1.50D+00  1.85D+00  1.91D+00  1.42D+00
 E= -2747.49077990751     Delta-E=       -0.000010182501 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49077990751     IErMin=10 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-06 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-05 0.235D-05 0.296D-03 0.280D-02 0.943D-02 0.119D-01
 Coeff-Com: -0.615D-01-0.148D+00 0.893D-01 0.110D+01
 Coeff:     -0.355D-05 0.235D-05 0.296D-03 0.280D-02 0.943D-02 0.119D-01
 Coeff:     -0.615D-01-0.148D+00 0.893D-01 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.70D-02 DE=-1.02D-05 OVMax= 1.49D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  9.41D-01  6.68D-02  2.06D-01  9.58D-01  7.07D-01
                    CP:  1.47D+00  1.90D+00  2.18D+00  1.85D+00  1.76D+00
 E= -2747.49078709761     Delta-E=       -0.000007190106 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49078709761     IErMin=11 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-06 BMatP= 4.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-05-0.494D-04 0.310D-03-0.827D-04 0.320D-02 0.191D-01
 Coeff-Com: -0.106D-01-0.996D-01-0.126D+00 0.172D+00 0.104D+01
 Coeff:     -0.640D-05-0.494D-04 0.310D-03-0.827D-04 0.320D-02 0.191D-01
 Coeff:     -0.106D-01-0.996D-01-0.126D+00 0.172D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.33D-05 MaxDP=1.11D-02 DE=-7.19D-06 OVMax= 1.25D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  9.41D-01  6.69D-02  2.06D-01  9.57D-01  7.05D-01
                    CP:  1.45D+00  1.91D+00  2.29D+00  2.02D+00  2.36D+00
                    CP:  1.82D+00
 E= -2747.49079203927     Delta-E=       -0.000004941658 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49079203927     IErMin=12 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-06 BMatP= 2.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.192D-04-0.302D-03-0.220D-02-0.887D-02-0.131D-01
 Coeff-Com:  0.579D-01 0.148D+00-0.579D-01-0.101D+01-0.135D+00 0.202D+01
 Coeff:     -0.177D-05 0.192D-04-0.302D-03-0.220D-02-0.887D-02-0.131D-01
 Coeff:      0.579D-01 0.148D+00-0.579D-01-0.101D+01-0.135D+00 0.202D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.56D-02 DE=-4.94D-06 OVMax= 2.68D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  9.40D-01  6.70D-02  2.05D-01  9.57D-01  7.01D-01
                    CP:  1.44D+00  1.91D+00  2.39D+00  2.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.49080056160     Delta-E=       -0.000008522332 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49080056160     IErMin=13 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-07 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05 0.459D-04-0.442D-03-0.353D-03-0.388D-02-0.192D-01
 Coeff-Com:  0.202D-01 0.106D+00 0.115D+00-0.327D+00-0.974D+00 0.329D+00
 Coeff-Com:  0.175D+01
 Coeff:      0.578D-05 0.459D-04-0.442D-03-0.353D-03-0.388D-02-0.192D-01
 Coeff:      0.202D-01 0.106D+00 0.115D+00-0.327D+00-0.974D+00 0.329D+00
 Coeff:      0.175D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.59D-02 DE=-8.52D-06 OVMax= 3.38D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.65D-05    CP:  9.39D-01  6.72D-02  2.05D-01  9.58D-01  6.99D-01
                    CP:  1.43D+00  1.91D+00  2.45D+00  2.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49080705171     Delta-E=       -0.000006490105 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49080705171     IErMin=14 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-07 BMatP= 9.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.463D-05 0.472D-04 0.701D-03 0.317D-02 0.239D-02
 Coeff-Com: -0.210D-01-0.472D-01 0.500D-01 0.380D+00-0.131D+00-0.831D+00
 Coeff-Com:  0.330D+00 0.126D+01
 Coeff:      0.165D-05 0.463D-05 0.472D-04 0.701D-03 0.317D-02 0.239D-02
 Coeff:     -0.210D-01-0.472D-01 0.500D-01 0.380D+00-0.131D+00-0.831D+00
 Coeff:      0.330D+00 0.126D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.45D-05 MaxDP=1.02D-02 DE=-6.49D-06 OVMax= 1.83D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.50D-05    CP:  9.38D-01  6.74D-02  2.04D-01  9.59D-01  6.99D-01
                    CP:  1.44D+00  1.91D+00  2.47D+00  2.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00
 E= -2747.49080854816     Delta-E=       -0.000001496456 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49080854816     IErMin=15 ErrMin= 4.75D-06
 ErrMax= 4.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.31D-08 BMatP= 2.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-06-0.922D-05 0.148D-03 0.322D-03 0.192D-02 0.447D-02
 Coeff-Com: -0.121D-01-0.382D-01-0.897D-02 0.200D+00 0.183D+00-0.352D+00
 Coeff-Com: -0.313D+00 0.437D+00 0.898D+00
 Coeff:     -0.330D-06-0.922D-05 0.148D-03 0.322D-03 0.192D-02 0.447D-02
 Coeff:     -0.121D-01-0.382D-01-0.897D-02 0.200D+00 0.183D+00-0.352D+00
 Coeff:     -0.313D+00 0.437D+00 0.898D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=3.25D-03 DE=-1.50D-06 OVMax= 5.04D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  9.38D-01  6.74D-02  2.04D-01  9.59D-01  7.00D-01
                    CP:  1.44D+00  1.91D+00  2.49D+00  2.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.27D+00
 E= -2747.49080872723     Delta-E=       -0.000000179070 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49080872723     IErMin=16 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-08 BMatP= 8.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-06-0.371D-05 0.493D-04-0.101D-03-0.348D-03 0.186D-03
 Coeff-Com:  0.236D-02 0.409D-02-0.145D-01-0.514D-01 0.727D-01 0.132D+00
 Coeff-Com: -0.150D+00-0.234D+00 0.201D+00 0.104D+01
 Coeff:     -0.273D-06-0.371D-05 0.493D-04-0.101D-03-0.348D-03 0.186D-03
 Coeff:      0.236D-02 0.409D-02-0.145D-01-0.514D-01 0.727D-01 0.132D+00
 Coeff:     -0.150D+00-0.234D+00 0.201D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.38D-06 MaxDP=7.86D-04 DE=-1.79D-07 OVMax= 1.62D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  9.38D-01  6.74D-02  2.04D-01  9.59D-01  7.00D-01
                    CP:  1.44D+00  1.91D+00  2.50D+00  2.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.38D+00
                    CP:  1.36D+00
 E= -2747.49080877645     Delta-E=       -0.000000049222 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49080877645     IErMin=17 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 2.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-06 0.108D-05-0.409D-04-0.922D-04-0.691D-03-0.150D-02
 Coeff-Com:  0.477D-02 0.146D-01-0.176D-03-0.810D-01-0.410D-01 0.154D+00
 Coeff-Com:  0.582D-01-0.209D+00-0.240D+00 0.298D+00 0.104D+01
 Coeff:     -0.299D-06 0.108D-05-0.409D-04-0.922D-04-0.691D-03-0.150D-02
 Coeff:      0.477D-02 0.146D-01-0.176D-03-0.810D-01-0.410D-01 0.154D+00
 Coeff:      0.582D-01-0.209D+00-0.240D+00 0.298D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=8.00D-04 DE=-4.92D-08 OVMax= 9.61D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.67D-07    CP:  9.38D-01  6.75D-02  2.04D-01  9.59D-01  7.00D-01
                    CP:  1.44D+00  1.91D+00  2.50D+00  2.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.42D+00
                    CP:  1.53D+00  1.55D+00
 E= -2747.49080880292     Delta-E=       -0.000000026465 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49080880292     IErMin=18 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-09 BMatP= 1.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-07 0.263D-05-0.445D-04 0.110D-04-0.995D-04-0.647D-03
 Coeff-Com:  0.833D-03 0.388D-02 0.702D-02-0.857D-02-0.506D-01-0.552D-04
 Coeff-Com:  0.912D-01 0.320D-01-0.188D+00-0.392D+00 0.407D+00 0.110D+01
 Coeff:      0.750D-07 0.263D-05-0.445D-04 0.110D-04-0.995D-04-0.647D-03
 Coeff:      0.833D-03 0.388D-02 0.702D-02-0.857D-02-0.506D-01-0.552D-04
 Coeff:      0.912D-01 0.320D-01-0.188D+00-0.392D+00 0.407D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=6.75D-04 DE=-2.65D-08 OVMax= 1.16D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  9.38D-01  6.75D-02  2.04D-01  9.59D-01  7.00D-01
                    CP:  1.44D+00  1.91D+00  2.51D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.43D+00
                    CP:  1.62D+00  1.93D+00  1.99D+00
 E= -2747.49080882233     Delta-E=       -0.000000019415 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49080882233     IErMin=19 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-09 BMatP= 7.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-06-0.476D-06 0.144D-04 0.506D-04 0.373D-03 0.632D-03
 Coeff-Com: -0.262D-02-0.748D-02 0.159D-02 0.427D-01 0.158D-01-0.840D-01
 Coeff-Com: -0.225D-01 0.127D+00 0.106D+00-0.244D+00-0.529D+00 0.185D+00
 Coeff-Com:  0.141D+01
 Coeff:      0.240D-06-0.476D-06 0.144D-04 0.506D-04 0.373D-03 0.632D-03
 Coeff:     -0.262D-02-0.748D-02 0.159D-02 0.427D-01 0.158D-01-0.840D-01
 Coeff:     -0.225D-01 0.127D+00 0.106D+00-0.244D+00-0.529D+00 0.185D+00
 Coeff:      0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.91D-06 MaxDP=4.68D-04 DE=-1.94D-08 OVMax= 1.40D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.54D-07    CP:  9.38D-01  6.75D-02  2.04D-01  9.59D-01  7.00D-01
                    CP:  1.44D+00  1.91D+00  2.51D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.45D+00
                    CP:  1.65D+00  2.22D+00  2.88D+00  1.86D+00
 E= -2747.49080883766     Delta-E=       -0.000000015329 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080883766     IErMin=20 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-09 BMatP= 3.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-06-0.175D-05 0.351D-04-0.219D-05 0.153D-03 0.477D-03
 Coeff-Com: -0.122D-02-0.420D-02-0.336D-02 0.168D-01 0.319D-01-0.249D-01
 Coeff-Com: -0.555D-01 0.179D-01 0.139D+00 0.163D+00-0.409D+00-0.620D+00
 Coeff-Com:  0.442D+00 0.131D+01
 Coeff:      0.135D-06-0.175D-05 0.351D-04-0.219D-05 0.153D-03 0.477D-03
 Coeff:     -0.122D-02-0.420D-02-0.336D-02 0.168D-01 0.319D-01-0.249D-01
 Coeff:     -0.555D-01 0.179D-01 0.139D+00 0.163D+00-0.409D+00-0.620D+00
 Coeff:      0.442D+00 0.131D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=4.39D-04 DE=-1.53D-08 OVMax= 1.33D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49080884699     Delta-E=       -0.000000009328 Rises=F Damp=F
 DIIS: error= 8.60D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080884699     IErMin=20 ErrMin= 8.60D-07
 ErrMax= 8.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-06 0.140D-05-0.651D-05-0.159D-03-0.340D-03 0.127D-02
 Coeff-Com:  0.386D-02-0.117D-02-0.213D-01-0.437D-02 0.432D-01 0.444D-02
 Coeff-Com: -0.736D-01-0.343D-01 0.195D+00 0.248D+00-0.293D+00-0.806D+00
 Coeff-Com:  0.306D+00 0.143D+01
 Coeff:     -0.157D-06 0.140D-05-0.651D-05-0.159D-03-0.340D-03 0.127D-02
 Coeff:      0.386D-02-0.117D-02-0.213D-01-0.437D-02 0.432D-01 0.444D-02
 Coeff:     -0.736D-01-0.343D-01 0.195D+00 0.248D+00-0.293D+00-0.806D+00
 Coeff:      0.306D+00 0.143D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.12D-06 MaxDP=4.86D-04 DE=-9.33D-09 OVMax= 1.20D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  1.00D+00
 E= -2747.49080885147     Delta-E=       -0.000000004484 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885147     IErMin=20 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-10 BMatP= 9.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-07-0.398D-05 0.608D-05 0.130D-03 0.145D-03-0.203D-03
 Coeff-Com: -0.431D-03-0.553D-03 0.732D-03 0.235D-02 0.216D-04-0.427D-02
 Coeff-Com: -0.125D-01-0.875D-02 0.810D-01 0.812D-01-0.149D+00-0.291D+00
 Coeff-Com:  0.139D+00 0.116D+01
 Coeff:     -0.650D-07-0.398D-05 0.608D-05 0.130D-03 0.145D-03-0.203D-03
 Coeff:     -0.431D-03-0.553D-03 0.732D-03 0.235D-02 0.216D-04-0.427D-02
 Coeff:     -0.125D-01-0.875D-02 0.810D-01 0.812D-01-0.149D+00-0.291D+00
 Coeff:      0.139D+00 0.116D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.32D-04 DE=-4.48D-09 OVMax= 4.40D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  1.00D+00  1.31D+00
 E= -2747.49080885227     Delta-E=       -0.000000000798 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885227     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-11 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05 0.573D-04 0.199D-03-0.431D-03-0.158D-02 0.949D-04
 Coeff-Com:  0.765D-02 0.255D-02-0.144D-01-0.307D-02 0.249D-01 0.877D-02
 Coeff-Com: -0.699D-01-0.652D-01 0.132D+00 0.242D+00-0.206D+00-0.482D+00
 Coeff-Com:  0.410D+00 0.101D+01
 Coeff:     -0.126D-05 0.573D-04 0.199D-03-0.431D-03-0.158D-02 0.949D-04
 Coeff:      0.765D-02 0.255D-02-0.144D-01-0.307D-02 0.249D-01 0.877D-02
 Coeff:     -0.699D-01-0.652D-01 0.132D+00 0.242D+00-0.206D+00-0.482D+00
 Coeff:      0.410D+00 0.101D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.96D-07 MaxDP=6.78D-05 DE=-7.98D-10 OVMax= 1.76D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.56D-08    CP:  1.00D+00  1.46D+00  1.49D+00
 E= -2747.49080885240     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 8.28D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885240     IErMin=20 ErrMin= 8.28D-08
 ErrMax= 8.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-11 BMatP= 7.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D-05 0.304D-04-0.135D-03-0.352D-03 0.418D-04 0.189D-02
 Coeff-Com:  0.347D-03-0.358D-02-0.492D-03 0.653D-02 0.356D-02-0.154D-01
 Coeff-Com: -0.334D-01 0.212D-01 0.957D-01 0.116D-02-0.167D+00-0.128D+00
 Coeff-Com:  0.303D+00 0.915D+00
 Coeff:      0.981D-05 0.304D-04-0.135D-03-0.352D-03 0.418D-04 0.189D-02
 Coeff:      0.347D-03-0.358D-02-0.492D-03 0.653D-02 0.356D-02-0.154D-01
 Coeff:     -0.334D-01 0.212D-01 0.957D-01 0.116D-02-0.167D+00-0.128D+00
 Coeff:      0.303D+00 0.915D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=2.48D-05 DE=-1.24D-10 OVMax= 4.05D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.49D-08    CP:  1.00D+00  1.50D+00  1.43D+00  1.49D+00
 E= -2747.49080885241     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 6.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885241     IErMin=20 ErrMin= 6.59D-08
 ErrMax= 6.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-12 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.634D-05 0.394D-04 0.530D-04-0.425D-05-0.335D-03
 Coeff-Com: -0.229D-04 0.659D-03-0.582D-03-0.526D-03 0.265D-02 0.184D-02
 Coeff-Com: -0.877D-02-0.116D-01 0.212D-01 0.322D-01-0.649D-01-0.101D+00
 Coeff-Com:  0.991D-01 0.103D+01
 Coeff:     -0.120D-04-0.634D-05 0.394D-04 0.530D-04-0.425D-05-0.335D-03
 Coeff:     -0.229D-04 0.659D-03-0.582D-03-0.526D-03 0.265D-02 0.184D-02
 Coeff:     -0.877D-02-0.116D-01 0.212D-01 0.322D-01-0.649D-01-0.101D+00
 Coeff:      0.991D-01 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.06D-08 MaxDP=8.91D-06 DE=-1.18D-11 OVMax= 2.25D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  1.49D+00  1.35D+00  1.72D+00  1.56D+00
 E= -2747.49080885236     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 5.71D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49080885241     IErMin=20 ErrMin= 5.71D-08
 ErrMax= 5.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-12 BMatP= 5.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-04 0.706D-04-0.323D-04-0.502D-03 0.224D-04 0.987D-03
 Coeff-Com:  0.492D-04-0.193D-02-0.127D-02 0.388D-02 0.122D-01-0.437D-02
 Coeff-Com: -0.313D-01-0.687D-02 0.534D-01 0.570D-01-0.945D-01-0.339D+00
 Coeff-Com: -0.571D-01 0.141D+01
 Coeff:      0.389D-04 0.706D-04-0.323D-04-0.502D-03 0.224D-04 0.987D-03
 Coeff:      0.492D-04-0.193D-02-0.127D-02 0.388D-02 0.122D-01-0.437D-02
 Coeff:     -0.313D-01-0.687D-02 0.534D-01 0.570D-01-0.945D-01-0.339D+00
 Coeff:     -0.571D-01 0.141D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=6.95D-06 DE= 5.09D-11 OVMax= 2.54D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.49D+00  1.28D+00  1.80D+00  1.81D+00
                    CP:  1.59D+00
 E= -2747.49080885242     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885242     IErMin=20 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-12 BMatP= 3.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05 0.160D-04 0.114D-03 0.992D-04-0.193D-03-0.427D-03
 Coeff-Com:  0.538D-03 0.107D-02-0.375D-03-0.313D-02 0.416D-03 0.761D-02
 Coeff-Com: -0.444D-02-0.143D-01 0.210D-01 0.494D-01-0.207D-01-0.579D+00
 Coeff-Com: -0.277D+00 0.182D+01
 Coeff:     -0.290D-05 0.160D-04 0.114D-03 0.992D-04-0.193D-03-0.427D-03
 Coeff:      0.538D-03 0.107D-02-0.375D-03-0.313D-02 0.416D-03 0.761D-02
 Coeff:     -0.444D-02-0.143D-01 0.210D-01 0.494D-01-0.207D-01-0.579D+00
 Coeff:     -0.277D+00 0.182D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=4.81D-06 DE=-6.00D-11 OVMax= 3.55D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.49D+00  1.25D+00  1.76D+00  1.92D+00
                    CP:  1.77D+00  2.27D+00
 E= -2747.49080885243     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 3.10D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885243     IErMin=20 ErrMin= 3.10D-08
 ErrMax= 3.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-12 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-04-0.246D-03-0.898D-04 0.504D-03 0.204D-03-0.663D-04
 Coeff-Com: -0.974D-03-0.225D-02-0.198D-02 0.696D-02 0.133D-01-0.550D-02
 Coeff-Com: -0.324D-01-0.190D-01 0.692D-01 0.217D+00 0.240D-01-0.104D+01
 Coeff-Com: -0.142D+00 0.191D+01
 Coeff:     -0.619D-04-0.246D-03-0.898D-04 0.504D-03 0.204D-03-0.663D-04
 Coeff:     -0.974D-03-0.225D-02-0.198D-02 0.696D-02 0.133D-01-0.550D-02
 Coeff:     -0.324D-01-0.190D-01 0.692D-01 0.217D+00 0.240D-01-0.104D+01
 Coeff:     -0.142D+00 0.191D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=6.94D-06 DE=-1.09D-11 OVMax= 4.44D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.43D-08    CP:  1.00D+00  1.48D+00  1.27D+00  1.77D+00  2.00D+00
                    CP:  1.78D+00  3.00D+00  2.39D+00
 E= -2747.49080885246     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885246     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-04-0.176D-03 0.413D-04 0.404D-03 0.582D-05-0.844D-03
 Coeff-Com: -0.825D-03 0.123D-02 0.203D-02-0.121D-02-0.207D-03 0.918D-03
 Coeff-Com: -0.978D-02-0.843D-02 0.504D-01 0.208D+00-0.200D+00-0.695D+00
 Coeff-Com:  0.689D+00 0.964D+00
 Coeff:     -0.346D-04-0.176D-03 0.413D-04 0.404D-03 0.582D-05-0.844D-03
 Coeff:     -0.825D-03 0.123D-02 0.203D-02-0.121D-02-0.207D-03 0.918D-03
 Coeff:     -0.978D-02-0.843D-02 0.504D-01 0.208D+00-0.200D+00-0.695D+00
 Coeff:      0.689D+00 0.964D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.20D-08 MaxDP=3.90D-06 DE=-2.82D-11 OVMax= 1.71D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.20D-09    CP:  1.00D+00  1.47D+00  1.30D+00  1.73D+00  1.97D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  1.34D+00
 E= -2747.49080885249     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 5.38D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49080885249     IErMin=20 ErrMin= 5.38D-09
 ErrMax= 5.38D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-14 BMatP= 3.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-04 0.447D-05-0.110D-03-0.179D-03 0.105D-03 0.110D-02
 Coeff-Com:  0.108D-02-0.231D-02-0.544D-02 0.290D-02 0.116D-01-0.376D-03
 Coeff-Com: -0.263D-01-0.412D-01 0.844D-01 0.265D+00-0.282D+00-0.351D+00
 Coeff-Com:  0.395D+00 0.948D+00
 Coeff:      0.786D-04 0.447D-05-0.110D-03-0.179D-03 0.105D-03 0.110D-02
 Coeff:      0.108D-02-0.231D-02-0.544D-02 0.290D-02 0.116D-01-0.376D-03
 Coeff:     -0.263D-01-0.412D-01 0.844D-01 0.265D+00-0.282D+00-0.351D+00
 Coeff:      0.395D+00 0.948D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=2.27D-06 DE=-3.00D-11 OVMax= 8.12D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  7.23D-09    CP:  1.00D+00  1.47D+00  1.31D+00  1.71D+00  1.95D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  1.57D+00  1.42D+00
 E= -2747.49080885244     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 2.23D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49080885249     IErMin=20 ErrMin= 2.23D-09
 ErrMax= 2.23D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-14 BMatP= 9.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04-0.277D-04-0.437D-04 0.148D-03 0.411D-03-0.364D-03
 Coeff-Com: -0.103D-02-0.132D-03 0.161D-02 0.115D-02-0.188D-02-0.312D-02
 Coeff-Com: -0.405D-02 0.212D-02 0.435D-01 0.207D-01-0.118D+00-0.589D-01
 Coeff-Com:  0.168D+00 0.950D+00
 Coeff:      0.138D-04-0.277D-04-0.437D-04 0.148D-03 0.411D-03-0.364D-03
 Coeff:     -0.103D-02-0.132D-03 0.161D-02 0.115D-02-0.188D-02-0.312D-02
 Coeff:     -0.405D-02 0.212D-02 0.435D-01 0.207D-01-0.118D+00-0.589D-01
 Coeff:      0.168D+00 0.950D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.53D-09 MaxDP=3.29D-07 DE= 5.00D-11 OVMax= 1.59D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2747.49080885     A.U. after   31 cycles
            NFock= 31  Conv=0.25D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739082584541D+03 PE=-9.678810935405D+03 EE= 2.606099225317D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 16:28:55 2021, MaxMem=  4294967296 cpu:      4532.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12827765D+03


 **** Warning!!: The largest beta MO coefficient is  0.12638703D+03

 Leave Link  801 at Mon Jul 26 16:28:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 16:28:57 2021, MaxMem=  4294967296 cpu:        27.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 16:28:57 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:33:31 2021, MaxMem=  4294967296 cpu:      4359.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.02D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.24D+00 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-01 1.63D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.96D-03 8.02D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.59D-05 5.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-07 5.67D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.86D-09 8.17D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-11 5.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-13 3.74D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.60D-15 6.34D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.92D-15 3.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:51:24 2021, MaxMem=  4294967296 cpu:     17165.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 16:51:33 2021, MaxMem=  4294967296 cpu:       137.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:51:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:55:17 2021, MaxMem=  4294967296 cpu:      3573.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.52204246D-01-6.52442113D+00 4.14254615D+00
 Polarizability= 1.65315964D+02 2.75203246D+00 1.70270626D+02
                 5.62541827D+00-7.19368119D+00 1.38004274D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.041476435   -0.008707770   -0.023881018
      2        6           0.084613974   -0.014849789    0.038044177
      3        1           0.000412612   -0.000385266    0.003342949
      4        1           0.000728161   -0.003486554    0.000109144
      5        1           0.008866507    0.002943372    0.006703867
      6        6          -0.054946727   -0.022186643   -0.006997420
      7        8          -0.004492423    0.015271948   -0.011387595
      8        8           0.005170786    0.004508652    0.007121739
      9        1           0.000204614    0.000451010   -0.001572308
     10        7          -0.012180542    0.009273768   -0.010272622
     11        1           0.011016664    0.016188539   -0.002614874
     12        1          -0.004824480    0.005492647    0.001195007
     13        1           0.003418210   -0.003115714   -0.001131574
     14        1           0.000228556   -0.000446400   -0.000713387
     15        6          -0.000131109   -0.000826886    0.000052623
     16        1          -0.000040951   -0.000132607   -0.000146297
     17        1           0.000315794   -0.000150770    0.000014742
     18        6           0.000079004    0.000275383    0.000652862
     19        1           0.001184247    0.000747828    0.000674267
     20        8           0.006255465    0.003096615    0.000950460
     21        6          -0.000980871    0.001327476    0.000654591
     22        7          -0.000358768    0.001279294    0.001493844
     23        1          -0.000781722   -0.000191218    0.000256869
     24        8           0.001105076    0.000698857    0.000442186
     25        1          -0.000000617   -0.000179859    0.000141122
     26        1          -0.000514408   -0.000338130    0.000239371
     27       29          -0.003997317   -0.006757900   -0.002594788
     28       17           0.001126701    0.000200116   -0.000777935
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.084613974 RMS     0.013945738
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:55:17 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.024650887 RMS     0.005375775
 Search for a local minimum.
 Step number   3 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .53758D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00251  -0.00197  -0.00031   0.00080   0.00270
     Eigenvalues ---    0.00356   0.00449   0.00868   0.01164   0.01252
     Eigenvalues ---    0.01348   0.01412   0.01924   0.02514   0.02844
     Eigenvalues ---    0.03666   0.03913   0.04031   0.04128   0.04418
     Eigenvalues ---    0.04637   0.04743   0.04780   0.04846   0.04892
     Eigenvalues ---    0.05220   0.05258   0.05693   0.05763   0.06251
     Eigenvalues ---    0.06661   0.07162   0.07648   0.08036   0.08680
     Eigenvalues ---    0.09315   0.09647   0.11864   0.12470   0.13255
     Eigenvalues ---    0.13845   0.14181   0.15855   0.16357   0.16750
     Eigenvalues ---    0.17107   0.17796   0.18698   0.20462   0.21821
     Eigenvalues ---    0.22641   0.24352   0.26618   0.26989   0.30145
     Eigenvalues ---    0.30613   0.31534   0.33810   0.34596   0.36035
     Eigenvalues ---    0.36055   0.36159   0.36396   0.36738   0.36994
     Eigenvalues ---    0.37676   0.40922   0.46215   0.46999   0.47752
     Eigenvalues ---    0.47896   0.48132   0.51798   0.56025   0.56130
     Eigenvalues ---    0.71449   0.87639   1.33612
 Eigenvalue     1 is  -2.51D-03 should be greater than     0.000000 Eigenvector:
                          D57       D60       D63       D66       D68
   1                   -0.27450  -0.27081  -0.27026   0.24728   0.20883
                          D56       D59       D62       D49       D55
   1                   -0.20646  -0.20277  -0.20222   0.20167  -0.20086
 Eigenvalue     2 is  -1.97D-03 should be greater than     0.000000 Eigenvector:
                          D2        D3        D8        D5        D9
   1                   -0.35225  -0.33875  -0.33816  -0.33774  -0.32466
                          D6        D1        D7        D4        D17
   1                   -0.32424  -0.15979  -0.14570  -0.14528   0.14071
 Eigenvalue     3 is  -3.13D-04 should be greater than     0.000000 Eigenvector:
                          D1        D4        D7        D16       D17
   1                    0.29441   0.28679   0.28130   0.20944   0.20564
                          D38       D35       D18       D25       D30
   1                   -0.19355  -0.18561   0.18115  -0.18058   0.17699
 RFO step:  Lambda=-4.39636553D-02 EMin=-2.50711088D-03
 Quintic linear search produced a step of  0.43952.
 Iteration  1 RMS(Cart)=  0.26639042 RMS(Int)=  0.04765506
 Iteration  2 RMS(Cart)=  0.08233342 RMS(Int)=  0.01121598
 Iteration  3 RMS(Cart)=  0.00838092 RMS(Int)=  0.01018865
 Iteration  4 RMS(Cart)=  0.00014196 RMS(Int)=  0.01018855
 Iteration  5 RMS(Cart)=  0.00000101 RMS(Int)=  0.01018855
 Iteration  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.01018855
 ITry= 1 IFail=0 DXMaxC= 1.48D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.93443  -0.00791   0.01289  -0.05734  -0.04445   2.88998
    R2        2.04936   0.00059   0.00017   0.00521   0.00538   2.05473
    R3        2.05272  -0.00134   0.00088  -0.00118  -0.00029   2.05242
    R4        2.01220   0.01139  -0.01094   0.03255   0.02160   2.03380
    R5        2.77348   0.00483  -0.02119   0.02608   0.01172   2.78521
    R6        2.81289  -0.00993   0.01192  -0.08192  -0.06004   2.75285
    R7        2.18492   0.00434   0.01616  -0.09481  -0.07865   2.10627
    R8        2.35257  -0.01265   0.01294  -0.05315  -0.04070   2.31187
    R9        2.48653  -0.00086   0.00761  -0.03223  -0.02462   2.46192
   R10        3.76714   0.00527  -0.01519   0.04883   0.02641   3.79355
   R11        1.81211   0.00055  -0.00077   0.00314   0.00237   1.81449
   R12        1.91807  -0.00168   0.00183  -0.00441  -0.00257   1.91549
   R13        1.90746  -0.00013  -0.00010  -0.00110  -0.00120   1.90626
   R14        3.97770  -0.00034   0.01129   0.04276   0.04960   4.02731
   R15        2.05733   0.00001   0.00015  -0.00630  -0.00615   2.05118
   R16        2.87915   0.00040  -0.00073   0.00442   0.00369   2.88284
   R17        2.88012   0.00030   0.00115  -0.01104  -0.00989   2.87023
   R18        2.78382   0.00634   0.00110   0.00110   0.00220   2.78602
   R19        2.04855   0.00015  -0.00015   0.00059   0.00044   2.04899
   R20        2.05171   0.00002   0.00004  -0.00174  -0.00170   2.05000
   R21        2.05105   0.00021  -0.00020  -0.00115  -0.00135   2.04970
   R22        1.91271   0.00009  -0.00003   0.00094   0.00091   1.91361
   R23        2.29776  -0.00652   0.00282  -0.00867  -0.00585   2.29191
   R24        2.47019   0.00090  -0.00276   0.00964   0.00688   2.47707
   R25        1.90916  -0.00027  -0.00001  -0.00121  -0.00122   1.90793
   R26        3.82912   0.00507  -0.00946   0.02990   0.02044   3.84956
   R27        1.81358  -0.00066   0.00047  -0.00242  -0.00195   1.81163
   R28        4.30896  -0.00014   0.00166   0.01230   0.01396   4.32291
    A1        1.96128   0.00041   0.00649   0.00745   0.01387   1.97516
    A2        1.91023  -0.00382   0.00142   0.00438   0.00577   1.91600
    A3        1.94217  -0.00205   0.00229  -0.01560  -0.01333   1.92884
    A4        1.83108   0.00302  -0.01462   0.01302  -0.00167   1.82942
    A5        1.91316   0.00036   0.00434  -0.00916  -0.00488   1.90829
    A6        1.90199   0.00243  -0.00086   0.00159   0.00075   1.90274
    A7        2.35353  -0.00728   0.11809  -0.16106  -0.10881   2.24471
    A8        2.03060   0.00043   0.00972   0.15361   0.08714   2.11774
    A9        1.58376  -0.00404   0.09941  -0.00458   0.10751   1.69127
   A10        1.83368   0.01207  -0.01568   0.12352   0.07767   1.91134
   A11        1.17760   0.01128   0.02539   0.21289   0.24806   1.42566
   A12        1.66204   0.00483   0.07524   0.00112   0.05889   1.72092
   A13        2.17430  -0.01403   0.02028  -0.11116  -0.07918   2.09512
   A14        2.08968   0.00458  -0.00255   0.03916   0.03003   2.11971
   A15        2.01920   0.00946  -0.01762   0.07215   0.04716   2.06636
   A16        1.98818   0.00807  -0.01284   0.05256   0.03918   2.02736
   A17        1.99211  -0.00249   0.00140  -0.00979  -0.00839   1.98371
   A18        1.96158  -0.00305   0.01039  -0.02092  -0.01126   1.95031
   A19        1.88059   0.00532  -0.01069   0.02936   0.00992   1.89051
   A20        1.91266  -0.00601  -0.00217  -0.07591  -0.06176   1.85090
   A21        1.84585  -0.00129   0.00196  -0.00474  -0.00016   1.84570
   A22        1.78735   0.00393  -0.01472   0.03014   0.00538   1.79273
   A23        2.07505   0.00073   0.01634   0.04148   0.05678   2.13182
   A24        1.89910   0.00301  -0.00035  -0.00171  -0.00205   1.89705
   A25        1.81453  -0.00103  -0.00554   0.00794   0.00238   1.81691
   A26        1.87926  -0.00190  -0.00017   0.00212   0.00193   1.88119
   A27        1.99805  -0.00689   0.00208  -0.00708  -0.00500   1.99304
   A28        1.96445  -0.00570   0.00107  -0.00647  -0.00541   1.95904
   A29        1.89912   0.01297   0.00227   0.00676   0.00900   1.90812
   A30        1.90275  -0.00021  -0.00004  -0.00383  -0.00390   1.89886
   A31        1.95414   0.00057  -0.00086   0.01300   0.01214   1.96628
   A32        1.94390  -0.00017   0.00030  -0.00661  -0.00630   1.93759
   A33        1.86191  -0.00009  -0.00029   0.00745   0.00713   1.86904
   A34        1.89921   0.00006   0.00065   0.00113   0.00176   1.90097
   A35        1.89945  -0.00017   0.00025  -0.01073  -0.01046   1.88899
   A36        2.13918   0.00387   0.00137   0.00587   0.00720   2.14638
   A37        2.06956  -0.00195   0.00048  -0.00500  -0.00457   2.06500
   A38        2.07262  -0.00188  -0.00213   0.00034  -0.00184   2.07078
   A39        1.93509  -0.00667   0.00473  -0.02397  -0.01808   1.91701
   A40        1.91150  -0.00739   0.00015   0.00342   0.00247   1.91397
   A41        1.97125   0.02465  -0.01443   0.07370   0.05878   2.03003
   A42        1.84753   0.00345  -0.00016   0.00791   0.00750   1.85503
   A43        1.80172  -0.00558   0.00413  -0.06665  -0.06191   1.73981
   A44        1.99000  -0.00984   0.00698  -0.00390   0.00157   1.99157
   A45        1.98955  -0.00005   0.00132   0.00072   0.00204   1.99159
   A46        1.37973  -0.00172  -0.00377   0.01058  -0.00309   1.37665
   A47        1.63075   0.00059   0.00281  -0.02558  -0.01801   1.61274
   A48        1.71709   0.00180   0.00425   0.07244   0.08112   1.79820
   A49        2.60819  -0.00014  -0.01712  -0.06601  -0.08338   2.52482
   A50        1.65313  -0.00211   0.01033  -0.06069  -0.05159   1.60153
   A51        3.09682   0.00008   0.00048   0.08302   0.07803   3.17485
   A52        2.92488   0.00302  -0.02479   0.05062   0.03079   2.95567
    D1       -0.83213   0.01385   0.06838   0.25355   0.31615  -0.51598
    D2        2.75687  -0.00655  -0.12172  -0.17389  -0.29417   2.46270
    D3       -1.84721  -0.00314   0.01060  -0.16466  -0.14969  -1.99690
    D4       -2.85908   0.01229   0.08163   0.23027   0.30608  -2.55299
    D5        0.72992  -0.00811  -0.10847  -0.19717  -0.30423   0.42569
    D6        2.40903  -0.00470   0.02384  -0.18794  -0.15976   2.24928
    D7        1.32092   0.01309   0.08031   0.23536   0.30989   1.63081
    D8       -1.37326  -0.00731  -0.10979  -0.19208  -0.30042  -1.67368
    D9        0.30585  -0.00390   0.02252  -0.18285  -0.15595   0.14990
   D10       -2.49180  -0.01141  -0.19973  -0.24878  -0.42186  -2.91366
   D11        0.65214  -0.01552  -0.18805  -0.32957  -0.49322   0.15893
   D12        0.23665   0.00589  -0.02141   0.16048   0.13878   0.37544
   D13       -2.90259   0.00178  -0.00974   0.07969   0.06743  -2.83516
   D14       -1.32467   0.00246  -0.12463   0.15266   0.02052  -1.30415
   D15        1.81927  -0.00165  -0.11295   0.07187  -0.05083   1.76844
   D16       -1.94899   0.00500   0.17510   0.14858   0.34079  -1.60820
   D17        0.07774   0.00500   0.17688   0.14920   0.34034   0.41807
   D18        2.35924   0.00553   0.18840   0.16917   0.37526   2.73449
   D19        1.51584  -0.00572  -0.02496  -0.08502  -0.11731   1.39853
   D20       -2.74061  -0.00572  -0.02318  -0.08440  -0.11776  -2.85838
   D21       -0.45912  -0.00519  -0.01166  -0.06443  -0.08284  -0.54196
   D22        2.70353   0.00706   0.02777   0.13452   0.16404   2.86757
   D23       -1.55293   0.00707   0.02955   0.13515   0.16359  -1.38934
   D24        0.72857   0.00759   0.04108   0.15511   0.19851   0.92708
   D25        0.13721  -0.00222   0.04688  -0.15575  -0.10343   0.03378
   D26       -3.00664   0.00174   0.03545  -0.07792  -0.03425  -3.04090
   D27        0.12656   0.00243   0.01474   0.05149   0.07006   0.19661
   D28       -3.01289  -0.00130   0.02591  -0.02208   0.00001  -3.01288
   D29       -0.32054  -0.00111  -0.03993   0.07644   0.03844  -0.28210
   D30       -2.94051  -0.00117  -0.02212   0.14020   0.11945  -2.82106
   D31        0.43778   0.00013   0.02974  -0.02851   0.00920   0.44699
   D32       -2.48709  -0.00289   0.05453  -0.07914  -0.02159  -2.50868
   D33        1.79954  -0.00165   0.03877  -0.02529   0.01340   1.81294
   D34       -1.64770   0.00428   0.02670   0.01403   0.04578  -1.60192
   D35        1.71061   0.00126   0.05150  -0.03660   0.01499   1.72560
   D36       -0.28594   0.00250   0.03573   0.01725   0.04998  -0.23597
   D37        2.61017   0.00268   0.02609  -0.02313   0.01050   2.62067
   D38       -0.31471  -0.00034   0.05088  -0.07376  -0.02029  -0.33500
   D39       -2.31126   0.00090   0.03511  -0.01991   0.01470  -2.29656
   D40       -1.13195   0.00008   0.00077   0.01412   0.01489  -1.11706
   D41        0.92404   0.00018  -0.00013   0.02871   0.02859   0.95262
   D42        3.05533   0.00025  -0.00021   0.01935   0.01912   3.07445
   D43        3.13016   0.00348   0.00668   0.00957   0.01626  -3.13677
   D44       -1.09704   0.00358   0.00578   0.02415   0.02996  -1.06708
   D45        1.03425   0.00365   0.00571   0.01479   0.02050   1.05475
   D46        0.94951  -0.00383   0.00099   0.01160   0.01258   0.96210
   D47        3.00550  -0.00374   0.00009   0.02618   0.02628   3.03178
   D48       -1.14639  -0.00367   0.00002   0.01682   0.01682  -1.12957
   D49        1.72057   0.00157  -0.01009   0.19374   0.18366   1.90423
   D50       -1.35540   0.00097  -0.00455   0.17202   0.16747  -1.18793
   D51       -2.49310   0.00090  -0.01303   0.19309   0.18006  -2.31304
   D52        0.71411   0.00030  -0.00749   0.17137   0.16387   0.87799
   D53       -0.27840  -0.00132  -0.00819   0.18455   0.17637  -0.10203
   D54        2.92882  -0.00193  -0.00264   0.16283   0.16018   3.08900
   D55        2.66503  -0.00380  -0.00780  -0.18148  -0.18925   2.47578
   D56        0.63259   0.00035  -0.01044  -0.17915  -0.18930   0.44329
   D57       -1.60573   0.00023  -0.00845  -0.23459  -0.24338  -1.84911
   D58        0.57204  -0.00281  -0.00790  -0.17684  -0.18471   0.38734
   D59       -1.46039   0.00133  -0.01054  -0.17451  -0.18476  -1.64515
   D60        2.58447   0.00121  -0.00856  -0.22995  -0.23884   2.34564
   D61       -1.66175   0.00031  -0.01321  -0.16794  -0.18111  -1.84287
   D62        2.58899   0.00446  -0.01585  -0.16561  -0.18116   2.40783
   D63        0.35067   0.00434  -0.01387  -0.22106  -0.23524   0.11543
   D64       -0.05587   0.00027  -0.00199   0.06591   0.06390   0.00803
   D65       -3.13438  -0.00053   0.00323   0.04482   0.04807  -3.08630
   D66        1.32345   0.00043  -0.01624   0.20857   0.19297   1.51642
   D67       -2.30138   0.00010  -0.02854   0.13973   0.11162  -2.18975
   D68       -2.86882   0.00160  -0.01534   0.17614   0.16035  -2.70848
   D69       -0.21046   0.00127  -0.02764   0.10729   0.07900  -0.13146
   D70       -0.87334  -0.00215  -0.01002   0.14405   0.13414  -0.73919
   D71        1.78502  -0.00247  -0.02232   0.07520   0.05280   1.83782
         Item               Value     Threshold  Converged?
 Maximum Force            0.024651     0.000450     NO 
 RMS     Force            0.005376     0.000300     NO 
 Maximum Displacement     1.476265     0.001800     NO 
 RMS     Displacement     0.329053     0.001200     NO 
 Predicted change in Energy=-5.206159D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:55:17 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.768362    2.639501   -0.505835
      2          6           0       -2.119034    1.258671   -0.403470
      3          1           0       -3.819488    2.639621   -0.227634
      4          1           0       -2.754224    2.976660   -1.538177
      5          1           0       -2.238519    3.351502    0.102945
      6          6           0       -2.457033    0.148404    0.505017
      7          8           0       -1.692951   -0.799544    0.624415
      8          8           0       -3.524143    0.181834    1.251626
      9          1           0       -4.130107    0.891690    1.026091
     10          7           0       -1.151400    0.801342   -1.391726
     11          1           0       -1.411157    1.504360    0.421670
     12          1           0       -1.596580    0.286693   -2.142997
     13          1           0       -0.733490    1.611014   -1.824571
     14          1           0        2.758710    1.487123   -1.120539
     15          6           0        2.719032    0.596487   -0.501373
     16          1           0        4.560226   -0.206510   -1.232160
     17          1           0        4.795309    0.855099    0.132195
     18          6           0        4.141510    0.092680   -0.277790
     19          1           0        2.265602   -1.323277   -1.068044
     20          8           0        0.887260    0.717451    1.052099
     21          6           0        2.015512    1.056340    0.763749
     22          7           0        1.877711   -0.396407   -1.194116
     23          1           0        1.889250   -0.217397   -2.187687
     24          8           0        2.638533    1.900102    1.549963
     25          1           0        4.151405   -0.759459    0.393211
     26          1           0        3.506289    2.160100    1.236195
     27         29           0        0.015716   -0.696562   -0.424274
     28         17           0        0.379143   -2.947300   -0.236785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529312   0.000000
     3  H    1.087319   2.197610   0.000000
     4  H    1.086097   2.154649   1.722181   0.000000
     5  H    1.076241   2.156542   1.765084   1.760608   0.000000
     6  C    2.706346   1.473867   2.932444   3.501713   3.235621
     7  O    3.776374   2.339732   4.132313   4.479154   4.219094
     8  O    3.114483   2.423480   2.883775   4.023286   3.608198
     9  H    2.693694   2.494542   2.173378   3.579892   3.237434
    10  N    2.603496   1.456747   3.442829   2.706011   3.149473
    11  H    1.997703   1.114589   2.740524   2.795084   2.048913
    12  H    3.096623   2.060013   3.761145   2.990296   3.853491
    13  H    2.633924   2.015789   3.623759   2.455682   3.001621
    14  H    5.679292   4.935459   6.737820   5.725869   5.472213
    15  C    5.855376   4.884154   6.855770   6.057782   5.703737
    16  H    7.895285   6.888105   8.906691   7.982944   7.788766
    17  H    7.797454   6.946794   8.805040   8.017893   7.463753
    18  C    7.367811   6.369438   8.358644   7.580044   7.174235
    19  H    6.431212   5.131583   7.310210   6.626397   6.596354
    20  O    4.414182   3.383696   5.242703   5.007390   4.196380
    21  C    5.196508   4.300908   6.126732   5.633549   4.878648
    22  N    5.592536   4.397542   6.527606   5.740277   5.715990
    23  H    5.716979   4.629098   6.677878   5.673246   5.917982
    24  O    5.831598   5.182835   6.738901   6.306934   5.290185
    25  H    7.761726   6.635205   8.687596   8.085577   7.603642
    26  H    6.529605   5.928350   7.485970   6.896226   5.975493
    27  Cu   4.345924   2.894913   5.087001   4.733487   4.663299
    28  Cl   6.418062   4.894780   6.988725   6.826779   6.829530
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223390   0.000000
     8  O    1.302792   2.170198   0.000000
     9  H    1.903463   2.993551   0.960185   0.000000
    10  N    2.393457   2.630768   3.605691   3.837538   0.000000
    11  H    1.714473   2.329911   2.627282   2.851908   1.962170
    12  H    2.787738   2.974520   3.905120   4.102183   1.013635
    13  H    3.246045   3.567757   4.392413   4.492295   1.008748
    14  H    5.624817   5.300094   6.841432   7.240053   3.979045
    15  C    5.291999   4.762552   6.497860   7.023604   3.976801
    16  H    7.237794   6.549868   8.466228   9.045863   5.802060
    17  H    7.296223   6.713988   8.421383   8.970142   6.139102
    18  C    6.645048   5.970843   7.817243   8.411788   5.455086
    19  H    5.190727   4.336917   6.416180   7.084954   4.036667
    20  O    3.436190   3.023520   4.448277   5.020459   3.183622
    21  C    4.571099   4.149266   5.629437   6.153419   3.839327
    22  N    4.687630   4.027307   5.957855   6.533176   3.263306
    23  H    5.125880   4.591185   6.425970   6.913112   3.304080
    24  O    5.488638   5.187146   6.404688   6.863369   4.921829
    25  H    6.671444   5.849064   7.780549   8.468192   5.808773
    26  H    6.335831   6.013806   7.303475   7.743872   5.517813
    27  Cu   2.773452   2.007460   4.013828   4.670541   2.131159
    28  Cl   4.263514   3.106138   5.219433   6.055249   4.210555
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.845103   0.000000
    13  H    2.348661   1.612497   0.000000
    14  H    4.445953   4.631954   3.564613   0.000000
    15  C    4.328361   4.627679   3.834061   1.085437   0.000000
    16  H    6.428036   6.243326   5.628301   2.475139   2.137486
    17  H    6.247044   6.808511   5.913371   2.473163   2.186141
    18  C    5.771846   6.036747   5.335119   2.137016   1.525534
    19  H    4.871687   4.320182   4.263443   2.853815   2.052367
    20  O    2.509858   4.069846   3.420601   2.969020   2.404849
    21  C    3.472723   4.699865   3.816291   2.070860   1.518861
    22  N    4.127994   3.665746   3.353443   2.080687   1.474298
    23  H    4.545974   3.522374   3.217718   2.190925   2.048072
    24  O    4.222517   5.846129   4.779288   2.704918   2.431846
    25  H    6.005646   6.369153   5.865142   3.046009   2.165770
    26  H    5.027397   6.400614   5.257900   2.562415   2.466537
    27  Cu   2.756020   2.553487   2.801258   3.574532   2.997639
    28  Cl   4.843141   4.242150   4.953509   5.109548   4.254824
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.744633   0.000000
    18  C    1.084279   1.084815   0.000000
    19  H    2.557226   3.547579   2.479610   0.000000
    20  O    4.422920   4.017215   3.570587   3.249524   0.000000
    21  C    3.471889   2.857731   2.556035   3.013402   1.212825
    22  N    2.689497   3.440603   2.490712   1.012641   2.695766
    23  H    2.836769   3.870049   2.969264   1.618089   3.517689
    24  O    3.983833   2.784561   2.977650   4.169318   2.171058
    25  H    1.764857   1.757708   1.084656   2.451410   3.642806
    26  H    3.578324   2.140891   2.640054   4.356919   2.995737
    27  Cu   4.641702   5.055870   4.203158   2.422643   2.222318
    28  Cl   5.097466   5.839256   4.837207   2.624342   3.917883
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.441864   0.000000
    23  H    3.217036   1.009634   0.000000
    24  O    1.310810   3.658248   4.360649   0.000000
    25  H    2.827801   2.796623   3.474508   3.271104   0.000000
    26  H    1.914134   3.885153   4.471049   0.958671   3.106545
    27  Cu   2.912602   2.037100   2.617127   4.185624   4.216179
    28  Cl   4.439359   3.109541   3.679513   5.638672   4.406076
                   26         27         28
    26  H    0.000000
    27  Cu   4.806431   0.000000
    28  Cl   6.167192   2.287588   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.77D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.172170   -2.161077    0.859425
      2          6           0       -2.355915   -0.906032    0.547359
      3          1           0       -4.222706   -2.064565    0.596135
      4          1           0       -3.169810   -2.344261    1.929960
      5          1           0       -2.755823   -3.016541    0.356303
      6          6           0       -2.577299    0.095565   -0.510978
      7          8           0       -1.702837    0.908601   -0.777383
      8          8           0       -3.662082    0.093714   -1.232441
      9          1           0       -4.346297   -0.491020   -0.897937
     10          7           0       -1.308542   -0.440474    1.446458
     11          1           0       -1.710307   -1.358592   -0.240479
     12          1           0       -1.661738    0.231004    2.118639
     13          1           0       -0.984090   -1.226452    1.989175
     14          1           0        2.472613   -1.661568    1.235288
     15          6           0        2.527811   -0.872388    0.492104
     16          1           0        4.477419   -0.218785    1.075779
     17          1           0        4.534228   -1.488105   -0.119773
     18          6           0        3.995390   -0.595810    0.180703
     19          1           0        2.339533    1.151691    0.774713
     20          8           0        0.649395   -0.977263   -1.005846
     21          6           0        1.733592   -1.414875   -0.683423
     22          7           0        1.840917    0.311306    1.040375
     23          1           0        1.859639    0.277975    2.049285
     24          8           0        2.220196   -2.437386   -1.343660
     25          1           0        4.093271    0.141653   -0.608630
     26          1           0        3.056932   -2.760015   -1.004792
     27         29           0        0.009786    0.736810    0.255722
     28         17           0        0.650641    2.870038   -0.265525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6604274      0.3814425      0.2910115
 Leave Link  202 at Mon Jul 26 16:55:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.3451866644 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2178
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    293.257 Ang**2
 GePol: Cavity volume                                =    302.937 Ang**3
 Leave Link  301 at Mon Jul 26 16:55:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.48D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:55:18 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:55:18 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999586    0.020222    0.016780    0.011713 Ang=   3.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.00196000900    
 Leave Link  401 at Mon Jul 26 16:55:30 2021, MaxMem=  4294967296 cpu:       171.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14231052.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.32D-15 for   1883   1605.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2175.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.78D-10 for   2153   1747.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1158.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.39D-15 for   1703    183.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    201.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.71D-16 for   2173    972.
 E= -2747.34742702741    
 DIIS: error= 3.03D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.34742702741     IErMin= 1 ErrMin= 3.03D-02
 ErrMax= 3.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D+00 BMatP= 2.14D+00
 IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.04D-02 MaxDP=9.88D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.06D-02    CP:  1.51D+00
 E= -2746.16590576980     Delta-E=        1.181521257614 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.10D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.34742702741     IErMin= 1 ErrMin= 3.03D-02
 ErrMax= 6.10D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D+01 BMatP= 2.14D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D+00 0.150D+00
 Coeff:      0.850D+00 0.150D+00
 Gap=     0.538 Goal=   None    Shift=    0.000
 Gap=     0.410 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=1.87D+01 DE= 1.18D+00 OVMax= 2.63D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.97D-02    CP:  1.12D+00 -7.43D-02
 E= -2747.44454152861     Delta-E=       -1.278635758814 Rises=F Damp=F
 DIIS: error= 1.77D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.44454152861     IErMin= 3 ErrMin= 1.77D-02
 ErrMax= 1.77D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.16D-01 BMatP= 2.14D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-01 0.191D+00 0.753D+00
 Coeff:      0.565D-01 0.191D+00 0.753D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.40D-02 MaxDP=2.48D+00 DE=-1.28D+00 OVMax= 6.14D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.89D-03    CP:  9.42D-01  9.82D-02  4.48D-01
 E= -2747.53489404792     Delta-E=       -0.090352519310 Rises=F Damp=F
 DIIS: error= 2.61D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53489404792     IErMin= 4 ErrMin= 2.61D-03
 ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-02 BMatP= 9.16D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-02 0.211D-01 0.171D+00 0.812D+00
 Coeff:     -0.395D-02 0.211D-01 0.171D+00 0.812D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.74D-03 MaxDP=1.46D-01 DE=-9.04D-02 OVMax= 1.30D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.02D-03    CP:  9.46D-01  8.38D-02  4.82D-01  9.70D-01
 E= -2747.53787102791     Delta-E=       -0.002976979986 Rises=F Damp=F
 DIIS: error= 8.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.53787102791     IErMin= 5 ErrMin= 8.89D-04
 ErrMax= 8.89D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-03 BMatP= 2.74D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-02-0.719D-02 0.284D-01 0.351D+00 0.631D+00
 Coeff:     -0.271D-02-0.719D-02 0.284D-01 0.351D+00 0.631D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.69D-04 MaxDP=7.79D-02 DE=-2.98D-03 OVMax= 7.39D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.58D-04    CP:  9.50D-01  8.67D-02  4.79D-01  9.80D-01  9.32D-01
 E= -2747.53907683341     Delta-E=       -0.001205805501 Rises=F Damp=F
 DIIS: error= 4.56D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.53907683341     IErMin= 6 ErrMin= 4.56D-04
 ErrMax= 4.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-04 BMatP= 5.99D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-03-0.386D-02 0.102D-01 0.465D-01 0.194D+00 0.754D+00
 Coeff:     -0.911D-03-0.386D-02 0.102D-01 0.465D-01 0.194D+00 0.754D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.37D-04 MaxDP=9.36D-02 DE=-1.21D-03 OVMax= 3.58D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.25D-04    CP:  9.56D-01  8.05D-02  5.00D-01  9.57D-01  8.92D-01
                    CP:  1.11D+00
 E= -2747.53920541911     Delta-E=       -0.000128585700 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.53920541911     IErMin= 7 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-04 BMatP= 6.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-04-0.465D-03 0.104D-02-0.656D-01-0.664D-01 0.268D+00
 Coeff-Com:  0.863D+00
 Coeff:      0.362D-04-0.465D-03 0.104D-02-0.656D-01-0.664D-01 0.268D+00
 Coeff:      0.863D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.26D-04 MaxDP=5.16D-02 DE=-1.29D-04 OVMax= 3.83D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.16D-05    CP:  9.59D-01  7.75D-02  5.12D-01  9.47D-01  8.72D-01
                    CP:  1.25D+00  1.44D+00
 E= -2747.53924959207     Delta-E=       -0.000044172966 Rises=F Damp=F
 DIIS: error= 5.40D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.53924959207     IErMin= 8 ErrMin= 5.40D-05
 ErrMax= 5.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-05 BMatP= 1.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03 0.289D-03-0.653D-03-0.260D-01-0.468D-01-0.551D-01
 Coeff-Com:  0.286D+00 0.842D+00
 Coeff:      0.163D-03 0.289D-03-0.653D-03-0.260D-01-0.468D-01-0.551D-01
 Coeff:      0.286D+00 0.842D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=1.84D-02 DE=-4.42D-05 OVMax= 1.84D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.47D-05    CP:  9.59D-01  7.66D-02  5.15D-01  9.42D-01  8.60D-01
                    CP:  1.27D+00  1.64D+00  1.53D+00
 E= -2747.53925761004     Delta-E=       -0.000008017965 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.53925761004     IErMin= 9 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-06 BMatP= 1.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-04 0.181D-03-0.572D-05 0.226D-02-0.481D-02-0.828D-01
 Coeff-Com: -0.417D-01 0.375D+00 0.752D+00
 Coeff:      0.694D-04 0.181D-03-0.572D-05 0.226D-02-0.481D-02-0.828D-01
 Coeff:     -0.417D-01 0.375D+00 0.752D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.68D-05 MaxDP=8.21D-03 DE=-8.02D-06 OVMax= 9.11D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  9.59D-01  7.64D-02  5.17D-01  9.41D-01  8.50D-01
                    CP:  1.26D+00  1.71D+00  1.86D+00  1.57D+00
 E= -2747.53925991942     Delta-E=       -0.000002309383 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.53925991942     IErMin=10 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 4.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-05-0.117D-04 0.544D-03 0.368D-02 0.652D-02-0.631D-02
 Coeff-Com: -0.534D-01-0.979D-01 0.120D+00 0.103D+01
 Coeff:     -0.652D-05-0.117D-04 0.544D-03 0.368D-02 0.652D-02-0.631D-02
 Coeff:     -0.534D-01-0.979D-01 0.120D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=5.50D-03 DE=-2.31D-06 OVMax= 5.82D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.91D-06    CP:  9.59D-01  7.62D-02  5.18D-01  9.40D-01  8.41D-01
                    CP:  1.25D+00  1.74D+00  2.08D+00  1.99D+00  1.38D+00
 E= -2747.53926108551     Delta-E=       -0.000001166085 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.53926108551     IErMin=11 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04-0.455D-04 0.243D-03 0.598D-03 0.307D-02 0.160D-01
 Coeff-Com: -0.778D-02-0.109D+00-0.125D+00 0.308D+00 0.914D+00
 Coeff:     -0.196D-04-0.455D-04 0.243D-03 0.598D-03 0.307D-02 0.160D-01
 Coeff:     -0.778D-02-0.109D+00-0.125D+00 0.308D+00 0.914D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=2.58D-03 DE=-1.17D-06 OVMax= 4.86D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.13D-06    CP:  9.59D-01  7.62D-02  5.18D-01  9.39D-01  8.38D-01
                    CP:  1.25D+00  1.75D+00  2.17D+00  2.17D+00  1.71D+00
                    CP:  1.70D+00
 E= -2747.53926184972     Delta-E=       -0.000000764217 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.53926184972     IErMin=12 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-07 BMatP= 4.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-05 0.141D-04-0.467D-03-0.224D-02-0.471D-02 0.257D-02
 Coeff-Com:  0.357D-01 0.855D-01-0.591D-01-0.719D+00-0.175D+00 0.184D+01
 Coeff:      0.300D-05 0.141D-04-0.467D-03-0.224D-02-0.471D-02 0.257D-02
 Coeff:      0.357D-01 0.855D-01-0.591D-01-0.719D+00-0.175D+00 0.184D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.72D-05 MaxDP=2.66D-03 DE=-7.64D-07 OVMax= 9.53D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  9.59D-01  7.63D-02  5.18D-01  9.40D-01  8.38D-01
                    CP:  1.25D+00  1.75D+00  2.22D+00  2.31D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.53926306614     Delta-E=       -0.000001216416 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.53926306614     IErMin=13 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-07 BMatP= 3.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04 0.512D-04-0.593D-03-0.189D-02-0.577D-02-0.124D-01
 Coeff-Com:  0.308D-01 0.148D+00 0.765D-01-0.728D+00-0.931D+00 0.116D+01
 Coeff-Com:  0.127D+01
 Coeff:      0.185D-04 0.512D-04-0.593D-03-0.189D-02-0.577D-02-0.124D-01
 Coeff:      0.308D-01 0.148D+00 0.765D-01-0.728D+00-0.931D+00 0.116D+01
 Coeff:      0.127D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=2.85D-03 DE=-1.22D-06 OVMax= 1.17D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.58D-01  7.65D-02  5.18D-01  9.41D-01  8.40D-01
                    CP:  1.26D+00  1.74D+00  2.23D+00  2.38D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.53926410144     Delta-E=       -0.000001035303 Rises=F Damp=F
 DIIS: error= 7.57D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.53926410144     IErMin=14 ErrMin= 7.57D-06
 ErrMax= 7.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.00D-08 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-05 0.124D-04 0.122D-03 0.940D-03 0.140D-02-0.723D-02
 Coeff-Com: -0.153D-01-0.208D-01 0.791D-01 0.290D+00-0.211D+00-0.104D+01
 Coeff-Com:  0.504D+00 0.142D+01
 Coeff:      0.947D-05 0.124D-04 0.122D-03 0.940D-03 0.140D-02-0.723D-02
 Coeff:     -0.153D-01-0.208D-01 0.791D-01 0.290D+00-0.211D+00-0.104D+01
 Coeff:      0.504D+00 0.142D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=4.03D-03 DE=-1.04D-06 OVMax= 1.18D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  9.58D-01  7.67D-02  5.17D-01  9.43D-01  8.44D-01
                    CP:  1.27D+00  1.74D+00  2.22D+00  2.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.53926460145     Delta-E=       -0.000000500010 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.53926460145     IErMin=15 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-08 BMatP= 8.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.722D-05 0.223D-03 0.634D-03 0.173D-02 0.666D-03
 Coeff-Com: -0.114D-01-0.422D-01 0.475D-02 0.253D+00 0.173D+00-0.571D+00
 Coeff-Com: -0.172D+00 0.397D+00 0.966D+00
 Coeff:     -0.102D-05-0.722D-05 0.223D-03 0.634D-03 0.173D-02 0.666D-03
 Coeff:     -0.114D-01-0.422D-01 0.475D-02 0.253D+00 0.173D+00-0.571D+00
 Coeff:     -0.172D+00 0.397D+00 0.966D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.17D-03 DE=-5.00D-07 OVMax= 3.26D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.58D-01  7.67D-02  5.17D-01  9.43D-01  8.46D-01
                    CP:  1.27D+00  1.74D+00  2.22D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.36D+00
 E= -2747.53926464520     Delta-E=       -0.000000043740 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.53926464520     IErMin=16 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.50D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05-0.415D-05 0.739D-04 0.423D-04 0.347D-03 0.123D-02
 Coeff-Com: -0.151D-02-0.103D-01-0.107D-01 0.387D-01 0.992D-01-0.215D-01
 Coeff-Com: -0.158D+00-0.112D+00 0.374D+00 0.800D+00
 Coeff:     -0.181D-05-0.415D-05 0.739D-04 0.423D-04 0.347D-03 0.123D-02
 Coeff:     -0.151D-02-0.103D-01-0.107D-01 0.387D-01 0.992D-01-0.215D-01
 Coeff:     -0.158D+00-0.112D+00 0.374D+00 0.800D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=4.14D-04 DE=-4.37D-08 OVMax= 8.28D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  9.58D-01  7.67D-02  5.17D-01  9.43D-01  8.46D-01
                    CP:  1.28D+00  1.74D+00  2.21D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.44D+00
                    CP:  1.26D+00
 E= -2747.53926465078     Delta-E=       -0.000000005582 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.53926465078     IErMin=17 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-09 BMatP= 4.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-07 0.185D-05-0.636D-04-0.149D-03-0.448D-03-0.227D-03
 Coeff-Com:  0.307D-02 0.124D-01 0.192D-03-0.693D-01-0.557D-01 0.154D+00
 Coeff-Com:  0.571D-01-0.960D-01-0.285D+00-0.722D-01 0.135D+01
 Coeff:      0.532D-07 0.185D-05-0.636D-04-0.149D-03-0.448D-03-0.227D-03
 Coeff:      0.307D-02 0.124D-01 0.192D-03-0.693D-01-0.557D-01 0.154D+00
 Coeff:      0.571D-01-0.960D-01-0.285D+00-0.722D-01 0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.27D-04 DE=-5.58D-09 OVMax= 4.04D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  9.58D-01  7.67D-02  5.17D-01  9.43D-01  8.47D-01
                    CP:  1.28D+00  1.74D+00  2.22D+00  2.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.48D+00
                    CP:  1.44D+00  1.51D+00
 E= -2747.53926465431     Delta-E=       -0.000000003537 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.53926465431     IErMin=18 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.09D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-06 0.763D-06-0.128D-04 0.274D-04-0.329D-05-0.296D-03
 Coeff-Com: -0.215D-03 0.181D-03 0.318D-02 0.310D-02-0.184D-01-0.230D-01
 Coeff-Com:  0.334D-01 0.510D-01-0.463D-01-0.238D+00-0.298D+00 0.153D+01
 Coeff:      0.416D-06 0.763D-06-0.128D-04 0.274D-04-0.329D-05-0.296D-03
 Coeff:     -0.215D-03 0.181D-03 0.318D-02 0.310D-02-0.184D-01-0.230D-01
 Coeff:      0.334D-01 0.510D-01-0.463D-01-0.238D+00-0.298D+00 0.153D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.26D-04 DE=-3.54D-09 OVMax= 3.17D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  9.58D-01  7.68D-02  5.17D-01  9.43D-01  8.47D-01
                    CP:  1.28D+00  1.74D+00  2.22D+00  2.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.49D+00
                    CP:  1.58D+00  1.96D+00  1.62D+00
 E= -2747.53926465704     Delta-E=       -0.000000002727 Rises=F Damp=F
 DIIS: error= 8.61D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.53926465704     IErMin=19 ErrMin= 8.61D-07
 ErrMax= 8.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-10 BMatP= 8.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-06-0.121D-05 0.515D-04 0.109D-03 0.331D-03 0.334D-04
 Coeff-Com: -0.239D-02-0.941D-02 0.616D-03 0.520D-01 0.405D-01-0.116D+00
 Coeff-Com: -0.438D-01 0.727D-01 0.231D+00 0.496D-01-0.107D+01-0.697D-02
 Coeff-Com:  0.180D+01
 Coeff:      0.168D-06-0.121D-05 0.515D-04 0.109D-03 0.331D-03 0.334D-04
 Coeff:     -0.239D-02-0.941D-02 0.616D-03 0.520D-01 0.405D-01-0.116D+00
 Coeff:     -0.438D-01 0.727D-01 0.231D+00 0.496D-01-0.107D+01-0.697D-02
 Coeff:      0.180D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=2.61D-04 DE=-2.73D-09 OVMax= 4.53D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  9.58D-01  7.68D-02  5.17D-01  9.43D-01  8.46D-01
                    CP:  1.28D+00  1.74D+00  2.23D+00  2.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.51D+00
                    CP:  1.73D+00  2.39D+00  2.51D+00  2.40D+00
 E= -2747.53926465986     Delta-E=       -0.000000002823 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926465986     IErMin=20 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-10 BMatP= 5.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-06-0.858D-06 0.250D-04 0.369D-05 0.818D-04 0.186D-03
 Coeff-Com: -0.290D-03-0.182D-02-0.153D-02 0.797D-02 0.206D-01-0.728D-02
 Coeff-Com: -0.329D-01-0.220D-01 0.829D-01 0.179D+00 0.440D-02-0.117D+01
 Coeff-Com:  0.385D+00 0.155D+01
 Coeff:     -0.297D-06-0.858D-06 0.250D-04 0.369D-05 0.818D-04 0.186D-03
 Coeff:     -0.290D-03-0.182D-02-0.153D-02 0.797D-02 0.206D-01-0.728D-02
 Coeff:     -0.329D-01-0.220D-01 0.829D-01 0.179D+00 0.440D-02-0.117D+01
 Coeff:      0.385D+00 0.155D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=2.65D-04 DE=-2.82D-09 OVMax= 4.59D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.53926466112     Delta-E=       -0.000000001260 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466112     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.98D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-06-0.119D-04-0.272D-04-0.760D-04 0.118D-04 0.706D-03
 Coeff-Com:  0.269D-02-0.154D-03-0.148D-01-0.950D-02 0.340D-01 0.819D-02
 Coeff-Com: -0.248D-01-0.597D-01 0.123D-01 0.350D+00-0.187D+00-0.535D+00
 Coeff-Com:  0.230D+00 0.119D+01
 Coeff:     -0.150D-06-0.119D-04-0.272D-04-0.760D-04 0.118D-04 0.706D-03
 Coeff:      0.269D-02-0.154D-03-0.148D-01-0.950D-02 0.340D-01 0.819D-02
 Coeff:     -0.248D-01-0.597D-01 0.123D-01 0.350D+00-0.187D+00-0.535D+00
 Coeff:      0.230D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.37D-04 DE=-1.26D-09 OVMax= 1.86D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.72D-07    CP:  1.00D+00
 E= -2747.53926466138     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 7.65D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466138     IErMin=20 ErrMin= 7.65D-08
 ErrMax= 7.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-11 BMatP= 5.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-04-0.960D-05-0.386D-04-0.656D-05 0.301D-03 0.110D-02
 Coeff-Com:  0.774D-04-0.649D-02-0.701D-02 0.129D-01 0.937D-02-0.352D-02
 Coeff-Com: -0.377D-01-0.373D-01 0.113D+00 0.219D+00-0.269D+00-0.314D+00
 Coeff-Com:  0.417D+00 0.902D+00
 Coeff:     -0.100D-04-0.960D-05-0.386D-04-0.656D-05 0.301D-03 0.110D-02
 Coeff:      0.774D-04-0.649D-02-0.701D-02 0.129D-01 0.937D-02-0.352D-02
 Coeff:     -0.377D-01-0.373D-01 0.113D+00 0.219D+00-0.269D+00-0.314D+00
 Coeff:      0.417D+00 0.902D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=3.17D-05 DE=-2.56D-10 OVMax= 5.61D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.56D-08    CP:  1.00D+00  1.25D+00
 E= -2747.53926466143     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466143     IErMin=20 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.18D-12 BMatP= 2.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-05 0.647D-05-0.167D-04-0.123D-03-0.435D-03 0.615D-04
 Coeff-Com:  0.221D-02 0.357D-03-0.589D-02 0.708D-03 0.650D-02 0.800D-02
 Coeff-Com: -0.166D-01-0.834D-01 0.115D+00 0.124D+00-0.146D+00-0.359D+00
 Coeff-Com:  0.156D+00 0.120D+01
 Coeff:      0.395D-05 0.647D-05-0.167D-04-0.123D-03-0.435D-03 0.615D-04
 Coeff:      0.221D-02 0.357D-03-0.589D-02 0.708D-03 0.650D-02 0.800D-02
 Coeff:     -0.166D-01-0.834D-01 0.115D+00 0.124D+00-0.146D+00-0.359D+00
 Coeff:      0.156D+00 0.120D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.31D-05 DE=-5.46D-11 OVMax= 3.71D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.35D+00  1.64D+00
 E= -2747.53926466146     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 4.04D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466146     IErMin=20 ErrMin= 4.04D-08
 ErrMax= 4.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-12 BMatP= 7.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05-0.114D-04-0.223D-06 0.107D-03 0.536D-04-0.313D-03
 Coeff-Com: -0.428D-03 0.781D-03 0.148D-03-0.660D-03 0.232D-03 0.181D-02
 Coeff-Com:  0.177D-02-0.312D-01 0.237D-01 0.521D-01-0.649D-01-0.175D+00
 Coeff-Com: -0.503D-02 0.120D+01
 Coeff:     -0.166D-05-0.114D-04-0.223D-06 0.107D-03 0.536D-04-0.313D-03
 Coeff:     -0.428D-03 0.781D-03 0.148D-03-0.660D-03 0.232D-03 0.181D-02
 Coeff:      0.177D-02-0.312D-01 0.237D-01 0.521D-01-0.649D-01-0.175D+00
 Coeff:     -0.503D-02 0.120D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=3.10D-06 DE=-2.82D-11 OVMax= 1.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.38D+00  1.68D+00  1.31D+00
 E= -2747.53926466148     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 3.31D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466148     IErMin=20 ErrMin= 3.31D-08
 ErrMax= 3.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-12 BMatP= 2.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05 0.384D-04 0.206D-03 0.363D-04-0.927D-03-0.439D-03
 Coeff-Com:  0.255D-02-0.155D-04-0.273D-02-0.404D-02 0.671D-02 0.398D-01
 Coeff-Com: -0.579D-01-0.553D-01 0.798D-01 0.158D+00-0.122D+00-0.594D+00
 Coeff-Com:  0.362D+00 0.119D+01
 Coeff:      0.166D-05 0.384D-04 0.206D-03 0.363D-04-0.927D-03-0.439D-03
 Coeff:      0.255D-02-0.155D-04-0.273D-02-0.404D-02 0.671D-02 0.398D-01
 Coeff:     -0.579D-01-0.553D-01 0.798D-01 0.158D+00-0.122D+00-0.594D+00
 Coeff:      0.362D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=4.34D-06 DE=-2.00D-11 OVMax= 1.92D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.38D+00  1.64D+00  1.72D+00  2.39D+00
 E= -2747.53926466148     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466148     IErMin=20 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 1.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-05-0.357D-04 0.317D-06 0.865D-04 0.253D-03-0.180D-03
 Coeff-Com: -0.343D-03 0.394D-04 0.686D-03 0.405D-03-0.273D-02 0.105D-01
 Coeff-Com: -0.441D-02-0.234D-01 0.179D-01 0.840D-01 0.458D-01-0.590D+00
 Coeff-Com: -0.961D-01 0.156D+01
 Coeff:      0.450D-05-0.357D-04 0.317D-06 0.865D-04 0.253D-03-0.180D-03
 Coeff:     -0.343D-03 0.394D-04 0.686D-03 0.405D-03-0.273D-02 0.105D-01
 Coeff:     -0.441D-02-0.234D-01 0.179D-01 0.840D-01 0.458D-01-0.590D+00
 Coeff:     -0.961D-01 0.156D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=4.07D-06 DE=-9.09D-13 OVMax= 1.91D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.38D+00  1.60D+00  2.12D+00  3.00D+00
                    CP:  1.73D+00
 E= -2747.53926466148     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53926466148     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03-0.611D-04 0.440D-03 0.227D-03-0.142D-02 0.121D-03
 Coeff-Com:  0.188D-02 0.213D-02-0.567D-02-0.262D-01 0.489D-01 0.326D-01
 Coeff-Com: -0.723D-01-0.984D-01 0.139D+00 0.454D+00-0.561D+00-0.980D+00
 Coeff-Com:  0.549D+00 0.152D+01
 Coeff:     -0.141D-03-0.611D-04 0.440D-03 0.227D-03-0.142D-02 0.121D-03
 Coeff:      0.188D-02 0.213D-02-0.567D-02-0.262D-01 0.489D-01 0.326D-01
 Coeff:     -0.723D-01-0.984D-01 0.139D+00 0.454D+00-0.561D+00-0.980D+00
 Coeff:      0.549D+00 0.152D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=4.13D-06 DE= 9.09D-13 OVMax= 2.47D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.38D+00  1.66D+00  2.64D+00  3.00D+00
                    CP:  2.52D+00  2.95D+00
 E= -2747.53926466145     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 9.78D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53926466148     IErMin=20 ErrMin= 9.78D-09
 ErrMax= 9.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-13 BMatP= 6.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-04-0.181D-03 0.343D-04 0.720D-03-0.787D-04-0.714D-03
 Coeff-Com: -0.620D-03-0.236D-03 0.300D-02-0.343D-02 0.543D-02 0.461D-02
 Coeff-Com: -0.317D-01-0.238D-01 0.660D-01 0.271D+00-0.174D+00-0.894D+00
 Coeff-Com:  0.411D+00 0.137D+01
 Coeff:     -0.790D-04-0.181D-03 0.343D-04 0.720D-03-0.787D-04-0.714D-03
 Coeff:     -0.620D-03-0.236D-03 0.300D-02-0.343D-02 0.543D-02 0.461D-02
 Coeff:     -0.317D-01-0.238D-01 0.660D-01 0.271D+00-0.174D+00-0.894D+00
 Coeff:      0.411D+00 0.137D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=4.81D-06 DE= 3.09D-11 OVMax= 1.84D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.36D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00
 E= -2747.53926466145     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53926466148     IErMin=20 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-14 BMatP= 2.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-04-0.968D-04-0.206D-03 0.166D-03 0.324D-03-0.296D-04
 Coeff-Com: -0.785D-03-0.112D-03-0.144D-02 0.105D-02 0.621D-02-0.260D-02
 Coeff-Com: -0.215D-01-0.293D-01 0.169D+00 0.713D-01-0.447D+00-0.942D-01
 Coeff-Com:  0.546D+00 0.803D+00
 Coeff:      0.612D-04-0.968D-04-0.206D-03 0.166D-03 0.324D-03-0.296D-04
 Coeff:     -0.785D-03-0.112D-03-0.144D-02 0.105D-02 0.621D-02-0.260D-02
 Coeff:     -0.215D-01-0.293D-01 0.169D+00 0.713D-01-0.447D+00-0.942D-01
 Coeff:      0.546D+00 0.803D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.12D-09 MaxDP=1.11D-06 DE= 3.64D-12 OVMax= 5.78D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.23D-09    CP:  1.00D+00  1.37D+00  1.95D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.75D+00  1.27D+00
 E= -2747.53926466142     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.87D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.53926466148     IErMin=20 ErrMin= 2.87D-09
 ErrMax= 2.87D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-14 BMatP= 9.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-04 0.904D-04-0.145D-03-0.232D-03 0.145D-03 0.936D-03
 Coeff-Com:  0.186D-02-0.605D-02-0.202D-02 0.809D-02 0.938D-02-0.129D-01
 Coeff-Com: -0.487D-01 0.380D-01 0.119D+00 0.162D-01-0.203D+00-0.121D+00
 Coeff-Com:  0.224D+00 0.977D+00
 Coeff:      0.637D-04 0.904D-04-0.145D-03-0.232D-03 0.145D-03 0.936D-03
 Coeff:      0.186D-02-0.605D-02-0.202D-02 0.809D-02 0.938D-02-0.129D-01
 Coeff:     -0.487D-01 0.380D-01 0.119D+00 0.162D-01-0.203D+00-0.121D+00
 Coeff:      0.224D+00 0.977D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.48D-09 MaxDP=1.12D-06 DE= 2.73D-11 OVMax= 2.24D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.26D-09    CP:  1.00D+00  1.36D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  1.41D+00  1.22D+00
 E= -2747.53926466155     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 1.18D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53926466155     IErMin=20 ErrMin= 1.18D-09
 ErrMax= 1.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-15 BMatP= 2.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.55D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.53D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.53D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.04D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.11D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.777D-03 0.598D-03 0.214D-02-0.218D-02-0.448D-02 0.624D-02
 Coeff-Com:  0.212D-01-0.420D-01-0.438D-01 0.836D-01 0.668D-01-0.822D-01
 Coeff-Com: -0.251D+00-0.730D-01 0.132D+01
 Coeff:     -0.777D-03 0.598D-03 0.214D-02-0.218D-02-0.448D-02 0.624D-02
 Coeff:      0.212D-01-0.420D-01-0.438D-01 0.836D-01 0.668D-01-0.822D-01
 Coeff:     -0.251D+00-0.730D-01 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.62D-09 MaxDP=3.65D-07 DE=-1.26D-10 OVMax= 6.96D-08

 Error on total polarization charges =  0.01481
 SCF Done:  E(UBHandHLYP) =  -2747.53926466     A.U. after   31 cycles
            NFock= 31  Conv=0.26D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739189570268D+03 PE=-9.645528753395D+03 EE= 2.589454731801D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:00:06 2021, MaxMem=  4294967296 cpu:      4393.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11971707D+03


 **** Warning!!: The largest beta MO coefficient is  0.11955326D+03

 Leave Link  801 at Mon Jul 26 17:00:06 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:00:06 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:00:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:04:39 2021, MaxMem=  4294967296 cpu:      4333.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.40D+00 5.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.06D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-03 9.12D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.54D-05 6.70D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-07 5.01D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-09 7.00D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-11 6.89D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-13 4.11D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.84D-15 4.83D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.53D-14 1.71D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.64D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:22:11 2021, MaxMem=  4294967296 cpu:     16774.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Mon Jul 26 17:22:21 2021, MaxMem=  4294967296 cpu:       145.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:22:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:25:56 2021, MaxMem=  4294967296 cpu:      3437.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.18787572D-02-5.58292702D+00 4.16120348D+00
 Polarizability= 1.70340723D+02 4.84728614D+00 1.63073601D+02
                 4.45548957D+00-4.96995346D+00 1.35587500D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.025216818   -0.011489469   -0.020491658
      2        6           0.053521077    0.019224541    0.048272690
      3        1           0.000802129    0.000780628    0.001749666
      4        1           0.001186265   -0.000289913    0.000531247
      5        1           0.000706945    0.001983382    0.001620498
      6        6          -0.032666274   -0.014134004   -0.015564447
      7        8           0.003704518   -0.003839037    0.000148186
      8        8           0.000344397    0.002052508    0.003531099
      9        1           0.000735849    0.000091105    0.000263256
     10        7          -0.009915302   -0.007062822   -0.013261253
     11        1           0.005362559    0.011112793   -0.004802351
     12        1          -0.002718300    0.003969960   -0.001217142
     13        1           0.006232529   -0.002316673    0.000870330
     14        1          -0.000082380    0.001284638   -0.002198290
     15        6          -0.001444733    0.002262365   -0.001725388
     16        1          -0.000025705   -0.000056161    0.000003136
     17        1          -0.000760136    0.000759188   -0.000013503
     18        6          -0.000364701   -0.000971816    0.000788252
     19        1           0.000876837    0.000967265   -0.001570183
     20        8           0.000981966   -0.002218316   -0.000882880
     21        6          -0.001815686   -0.000024028    0.000843135
     22        7           0.000988206   -0.000792858    0.003302411
     23        1          -0.001032371   -0.000111361    0.000031403
     24        8           0.000427671    0.000616624    0.000333566
     25        1          -0.000022274   -0.000941744    0.000402835
     26        1           0.000857709   -0.000634638    0.000079626
     27       29          -0.000917233   -0.000765646   -0.001037267
     28       17           0.000253253    0.000543488   -0.000006975
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.053521077 RMS     0.010318135
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:25:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010209659 RMS     0.003034914
 Search for a local minimum.
 Step number   4 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30349D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.85D-02 DEPred=-5.21D-02 R= 9.31D-01
 TightC=F SS=  1.41D+00  RLast= 1.57D+00 DXNew= 8.4853D-01 4.7031D+00
 Trust test= 9.31D-01 RLast= 1.57D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00240  -0.00125   0.00059   0.00259   0.00296
     Eigenvalues ---    0.00326   0.00636   0.00920   0.01206   0.01239
     Eigenvalues ---    0.01349   0.01593   0.02113   0.02458   0.02720
     Eigenvalues ---    0.03514   0.03740   0.03886   0.04040   0.04296
     Eigenvalues ---    0.04496   0.04623   0.04755   0.04820   0.04877
     Eigenvalues ---    0.04888   0.05478   0.05731   0.06037   0.06176
     Eigenvalues ---    0.07113   0.07414   0.07660   0.08588   0.08894
     Eigenvalues ---    0.10127   0.12123   0.12836   0.13136   0.13739
     Eigenvalues ---    0.14149   0.15010   0.15561   0.16957   0.17020
     Eigenvalues ---    0.18277   0.18369   0.18839   0.20293   0.22102
     Eigenvalues ---    0.24741   0.25660   0.26320   0.29409   0.30199
     Eigenvalues ---    0.32326   0.34544   0.34749   0.35797   0.35876
     Eigenvalues ---    0.36296   0.36335   0.36410   0.36429   0.36733
     Eigenvalues ---    0.37073   0.38319   0.46431   0.46628   0.48074
     Eigenvalues ---    0.48217   0.50303   0.51809   0.55742   0.56365
     Eigenvalues ---    0.80383   0.88042   0.96972
 Eigenvalue     1 is  -2.40D-03 should be greater than     0.000000 Eigenvector:
                          D2        D3        D5        D6        D1
   1                    0.35269   0.34675   0.33797   0.33203   0.33185
                          D8        D9        D4        D7        D60
   1                    0.32674   0.32080   0.31714   0.30590  -0.03685
 Eigenvalue     2 is  -1.25D-03 should be greater than     0.000000 Eigenvector:
                          D60       D57       D59       D58       D56
   1                    0.28938   0.27563   0.27275   0.26651   0.25900
                          D51       D55       D49       D63       D52
   1                   -0.25770   0.25277  -0.24678   0.24364  -0.23157
 RFO step:  Lambda=-2.19512145D-02 EMin=-2.39686172D-03
 Quintic linear search produced a step of  0.81194.
 Iteration  1 RMS(Cart)=  0.11587813 RMS(Int)=  0.08823659
 Iteration  2 RMS(Cart)=  0.07775720 RMS(Int)=  0.03900010
 Iteration  3 RMS(Cart)=  0.05201634 RMS(Int)=  0.02088008
 Iteration  4 RMS(Cart)=  0.00396769 RMS(Int)=  0.02070607
 Iteration  5 RMS(Cart)=  0.00014361 RMS(Int)=  0.02070597
 Iteration  6 RMS(Cart)=  0.00001248 RMS(Int)=  0.02070597
 Iteration  7 RMS(Cart)=  0.00000067 RMS(Int)=  0.02070597
 ITry= 1 IFail=0 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88998   0.00252  -0.03609   0.02392  -0.01217   2.87781
    R2        2.05473  -0.00033   0.00437  -0.00084   0.00352   2.05826
    R3        2.05242  -0.00057  -0.00024  -0.00157  -0.00181   2.05061
    R4        2.03380   0.00257   0.01754  -0.01206   0.00548   2.03928
    R5        2.78521   0.00864   0.00952   0.04813   0.07021   2.85541
    R6        2.75285   0.00415  -0.04875   0.03688   0.01090   2.76376
    R7        2.10627   0.00230  -0.06386  -0.01943  -0.08329   2.02297
    R8        2.31187   0.00595  -0.03304   0.01949  -0.01344   2.29843
    R9        2.46192   0.00135  -0.01999   0.00026  -0.01973   2.44219
   R10        3.79355   0.00328   0.02144   0.06445   0.07003   3.86358
   R11        1.81449  -0.00046   0.00193  -0.00124   0.00068   1.81517
   R12        1.91549   0.00008  -0.00209   0.00195  -0.00014   1.91536
   R13        1.90626   0.00034  -0.00097   0.00163   0.00066   1.90692
   R14        4.02731  -0.00202   0.04027  -0.10042  -0.06969   3.95761
   R15        2.05118   0.00231  -0.00499   0.01067   0.00568   2.05686
   R16        2.88284  -0.00052   0.00300  -0.00439  -0.00139   2.88145
   R17        2.87023  -0.00059  -0.00803   0.00793  -0.00009   2.87014
   R18        2.78602  -0.00231   0.00178  -0.00695  -0.00517   2.78085
   R19        2.04899   0.00000   0.00036  -0.00011   0.00025   2.04924
   R20        2.05000   0.00008  -0.00138   0.00105  -0.00033   2.04968
   R21        2.04970   0.00099  -0.00110   0.00408   0.00298   2.05268
   R22        1.91361  -0.00074   0.00074  -0.00292  -0.00218   1.91144
   R23        2.29191  -0.00051  -0.00475   0.00227  -0.00248   2.28943
   R24        2.47707   0.00085   0.00559  -0.00252   0.00307   2.48014
   R25        1.90793  -0.00007  -0.00099   0.00129   0.00029   1.90823
   R26        3.84956  -0.00103   0.01660  -0.01741  -0.00081   3.84875
   R27        1.81163   0.00058  -0.00158   0.00275   0.00117   1.81279
   R28        4.32291  -0.00049   0.01133  -0.03238  -0.02105   4.30187
    A1        1.97516   0.00069   0.01126   0.01515   0.02633   2.00149
    A2        1.91600  -0.00086   0.00468  -0.00676  -0.00216   1.91384
    A3        1.92884   0.00037  -0.01082   0.00943  -0.00142   1.92741
    A4        1.82942   0.00098  -0.00135  -0.00428  -0.00577   1.82364
    A5        1.90829  -0.00112  -0.00396  -0.00457  -0.00856   1.89973
    A6        1.90274  -0.00006   0.00061  -0.01069  -0.01010   1.89264
    A7        2.24471  -0.00452  -0.08835  -0.03328  -0.17278   2.07193
    A8        2.11774   0.00131   0.07075   0.04056  -0.05711   2.06063
    A9        1.69127   0.00140   0.08729   0.06754   0.20794   1.89921
   A10        1.91134   0.00153   0.06306  -0.03631  -0.04827   1.86307
   A11        1.42566   0.00803   0.20141   0.09205   0.31999   1.74565
   A12        1.72092   0.00153   0.04781   0.02255   0.05283   1.77376
   A13        2.09512  -0.00523  -0.06429   0.01126  -0.03147   2.06365
   A14        2.11971   0.00190   0.02438  -0.00697   0.00581   2.12552
   A15        2.06636   0.00316   0.03829  -0.00421   0.01981   2.08617
   A16        2.02736   0.00054   0.03181  -0.04843  -0.01412   2.01324
   A17        1.98371  -0.00052  -0.00681   0.00491  -0.00190   1.98181
   A18        1.95031  -0.00016  -0.00915   0.01384   0.00536   1.95567
   A19        1.89051   0.00219   0.00806   0.02002   0.00303   1.89354
   A20        1.85090  -0.00139  -0.05014   0.00677  -0.00494   1.84596
   A21        1.84570  -0.00018  -0.00013   0.00799   0.01520   1.86089
   A22        1.79273   0.00094   0.00437   0.03219   0.01551   1.80824
   A23        2.13182  -0.00145   0.04610  -0.07620  -0.03206   2.09976
   A24        1.89705   0.00006  -0.00166   0.00350   0.00188   1.89894
   A25        1.81691   0.00149   0.00193   0.01195   0.01387   1.83079
   A26        1.88119  -0.00021   0.00156  -0.00737  -0.00587   1.87532
   A27        1.99304  -0.00093  -0.00406  -0.01348  -0.01751   1.97553
   A28        1.95904   0.00134  -0.00439   0.00772   0.00333   1.96237
   A29        1.90812  -0.00169   0.00731  -0.00188   0.00539   1.91350
   A30        1.89886   0.00022  -0.00316   0.00488   0.00167   1.90053
   A31        1.96628  -0.00158   0.00986  -0.02337  -0.01352   1.95276
   A32        1.93759   0.00030  -0.00512   0.00942   0.00430   1.94189
   A33        1.86904   0.00055   0.00579  -0.00428   0.00147   1.87051
   A34        1.90097  -0.00012   0.00143  -0.00082   0.00058   1.90155
   A35        1.88899   0.00066  -0.00849   0.01415   0.00569   1.89468
   A36        2.14638  -0.00216   0.00584  -0.00362   0.00211   2.14849
   A37        2.06500  -0.00004  -0.00371  -0.00199  -0.00581   2.05918
   A38        2.07078   0.00224  -0.00149   0.00607   0.00446   2.07524
   A39        1.91701   0.00079  -0.01468   0.01299  -0.00087   1.91614
   A40        1.91397   0.00163   0.00200   0.00066   0.00153   1.91550
   A41        2.03003  -0.00393   0.04773  -0.05241  -0.00520   2.02483
   A42        1.85503  -0.00089   0.00609  -0.01089  -0.00478   1.85025
   A43        1.73981   0.00264  -0.05027   0.08433   0.03460   1.77441
   A44        1.99157   0.00009   0.00128  -0.02219  -0.02214   1.96943
   A45        1.99159  -0.00038   0.00166  -0.00425  -0.00259   1.98900
   A46        1.37665   0.00238  -0.00251   0.02548  -0.00072   1.37593
   A47        1.61274  -0.00217  -0.01462   0.01054   0.00409   1.61684
   A48        1.79820  -0.00558   0.06586  -0.15927  -0.08211   1.71610
   A49        2.52482   0.00147  -0.06770   0.11747   0.04661   2.57142
   A50        1.60153   0.00372  -0.04189   0.07012   0.02693   1.62847
   A51        3.17485  -0.00320   0.06336  -0.13379  -0.08283   3.09203
   A52        2.95567   0.00179   0.02500   0.02728   0.06586   3.02153
    D1       -0.51598   0.00920   0.25669  -0.16482   0.05264  -0.46334
    D2        2.46270  -0.00510  -0.23884  -0.41768  -0.62861   1.83410
    D3       -1.99690  -0.00197  -0.12154  -0.33448  -0.44463  -2.44152
    D4       -2.55299   0.00812   0.24852  -0.16436   0.04487  -2.50813
    D5        0.42569  -0.00618  -0.24702  -0.41722  -0.63638  -0.21068
    D6        2.24928  -0.00305  -0.12971  -0.33403  -0.45240   1.79688
    D7        1.63081   0.00851   0.25161  -0.15271   0.05964   1.69046
    D8       -1.67368  -0.00579  -0.24392  -0.40557  -0.62160  -2.29529
    D9        0.14990  -0.00266  -0.12662  -0.32238  -0.43762  -0.28773
   D10       -2.91366  -0.00761  -0.34253  -0.11569  -0.39603   2.97350
   D11        0.15893  -0.01021  -0.40046  -0.11450  -0.46199  -0.30306
   D12        0.37544   0.00527   0.11268   0.10731   0.21620   0.59164
   D13       -2.83516   0.00268   0.05475   0.10850   0.15024  -2.68492
   D14       -1.30415   0.00107   0.01666   0.04798   0.05480  -1.24935
   D15        1.76844  -0.00152  -0.04127   0.04918  -0.01116   1.75728
   D16       -1.60820   0.00796   0.27670   0.17432   0.47690  -1.13131
   D17        0.41807   0.00898   0.27633   0.20398   0.50042   0.91849
   D18        2.73449   0.00768   0.30469   0.12654   0.45887  -3.08982
   D19        1.39853  -0.00441  -0.09525  -0.03628  -0.14221   1.25632
   D20       -2.85838  -0.00339  -0.09562  -0.00662  -0.11869  -2.97707
   D21       -0.54196  -0.00468  -0.06726  -0.08406  -0.16023  -0.70219
   D22        2.86757   0.00486   0.13319   0.06544   0.20954   3.07711
   D23       -1.38934   0.00588   0.13283   0.09510   0.23306  -1.15628
   D24        0.92708   0.00459   0.16118   0.01766   0.19152   1.11860
   D25        0.03378  -0.00359  -0.08398  -0.08950  -0.17045  -0.13667
   D26       -3.04090  -0.00103  -0.02781  -0.09052  -0.10553   3.13676
   D27        0.19661   0.00096   0.05688  -0.06528  -0.00157   0.19504
   D28       -3.01288  -0.00191   0.00001  -0.06351  -0.07033  -3.08322
   D29       -0.28210   0.00045   0.03121   0.02314   0.05284  -0.22926
   D30       -2.82106  -0.00119   0.09699  -0.09072   0.00527  -2.81579
   D31        0.44699   0.00213   0.00747   0.04600   0.07481   0.52180
   D32       -2.50868   0.00034  -0.01753   0.01872   0.00895  -2.49973
   D33        1.81294   0.00103   0.01088   0.04468   0.05691   1.86985
   D34       -1.60192   0.00245   0.03717   0.01363   0.06396  -1.53796
   D35        1.72560   0.00066   0.01217  -0.01364  -0.00190   1.72370
   D36       -0.23597   0.00135   0.04058   0.01231   0.04606  -0.18990
   D37        2.62067   0.00276   0.00853   0.02130   0.05042   2.67109
   D38       -0.33500   0.00097  -0.01648  -0.00598  -0.01544  -0.35044
   D39       -2.29656   0.00166   0.01193   0.01998   0.03253  -2.26404
   D40       -1.11706   0.00039   0.01209  -0.00772   0.00437  -1.11269
   D41        0.95262   0.00024   0.02321  -0.02420  -0.00096   0.95166
   D42        3.07445   0.00021   0.01553  -0.01559  -0.00007   3.07438
   D43       -3.13677  -0.00096   0.01320  -0.01694  -0.00374  -3.14051
   D44       -1.06708  -0.00111   0.02432  -0.03342  -0.00907  -1.07615
   D45        1.05475  -0.00114   0.01664  -0.02481  -0.00818   1.04656
   D46        0.96210   0.00099   0.01022  -0.00984   0.00036   0.96246
   D47        3.03178   0.00085   0.02134  -0.02632  -0.00497   3.02682
   D48       -1.12957   0.00082   0.01366  -0.01771  -0.00408  -1.13365
   D49        1.90423   0.00040   0.14912  -0.11649   0.03270   1.93693
   D50       -1.18793  -0.00077   0.13598  -0.12764   0.00839  -1.17954
   D51       -2.31304   0.00095   0.14620  -0.11163   0.03455  -2.27850
   D52        0.87799  -0.00022   0.13305  -0.12279   0.01023   0.88822
   D53       -0.10203   0.00063   0.14320  -0.11322   0.02994  -0.07209
   D54        3.08900  -0.00054   0.13006  -0.12438   0.00563   3.09463
   D55        2.47578  -0.00023  -0.15366   0.12659  -0.02703   2.44875
   D56        0.44329  -0.00055  -0.15370   0.13186  -0.02163   0.42166
   D57       -1.84911   0.00131  -0.19761   0.21092   0.01308  -1.83602
   D58        0.38734  -0.00098  -0.14997   0.12242  -0.02753   0.35981
   D59       -1.64515  -0.00130  -0.15001   0.12770  -0.02212  -1.66727
   D60        2.34564   0.00056  -0.19392   0.20676   0.01259   2.35823
   D61       -1.84287   0.00056  -0.14705   0.13584  -0.01117  -1.85404
   D62        2.40783   0.00025  -0.14709   0.14112  -0.00577   2.40206
   D63        0.11543   0.00211  -0.19100   0.22018   0.02894   0.14438
   D64        0.00803  -0.00022   0.05188  -0.06309  -0.01123  -0.00319
   D65       -3.08630  -0.00121   0.03903  -0.07349  -0.03444  -3.12074
   D66        1.51642  -0.00149   0.15668  -0.13386   0.02354   1.53996
   D67       -2.18975  -0.00043   0.09063  -0.03708   0.05385  -2.13591
   D68       -2.70848  -0.00061   0.13019  -0.08724   0.04286  -2.66562
   D69       -0.13146   0.00045   0.06414   0.00954   0.07317  -0.05830
   D70       -0.73919  -0.00014   0.10892  -0.06113   0.04780  -0.69139
   D71        1.83782   0.00092   0.04287   0.03566   0.07811   1.91593
         Item               Value     Threshold  Converged?
 Maximum Force            0.010210     0.000450     NO 
 RMS     Force            0.003035     0.000300     NO 
 Maximum Displacement     1.231899     0.001800     NO 
 RMS     Displacement     0.207807     0.001200     NO 
 Predicted change in Energy=-3.971254D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:26:01 2021, MaxMem=  4294967296 cpu:        82.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.917527    2.512725   -0.615233
      2          6           0       -1.954213    1.404250   -0.212185
      3          1           0       -3.950243    2.192336   -0.746266
      4          1           0       -2.631743    2.910429   -1.583574
      5          1           0       -2.890412    3.315788    0.105114
      6          6           0       -2.495297    0.209593    0.538286
      7          8           0       -1.763325   -0.748221    0.699981
      8          8           0       -3.644020    0.240382    1.129607
      9          1           0       -4.172018    1.010012    0.902588
     10          7           0       -1.039255    0.884708   -1.228003
     11          1           0       -1.271242    1.788586    0.517081
     12          1           0       -1.532056    0.420715   -1.982434
     13          1           0       -0.544938    1.661539   -1.640874
     14          1           0        2.723044    1.512012   -1.072068
     15          6           0        2.724221    0.587834   -0.497089
     16          1           0        4.505594   -0.177126   -1.398911
     17          1           0        4.830469    0.817632   -0.001826
     18          6           0        4.155133    0.069568   -0.402785
     19          1           0        2.228412   -1.286911   -1.157283
     20          8           0        1.048398    0.585258    1.227983
     21          6           0        2.134977    0.965811    0.850767
     22          7           0        1.828132   -0.358292   -1.180732
     23          1           0        1.752721   -0.112071   -2.157136
     24          8           0        2.831113    1.764935    1.624899
     25          1           0        4.212384   -0.817764    0.221129
     26          1           0        3.671167    2.036488    1.249657
     27         29           0        0.017365   -0.668024   -0.301405
     28         17           0        0.347880   -2.911972   -0.107289
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522872   0.000000
     3  H    1.089183   2.211438   0.000000
     4  H    1.085139   2.146701   1.719065   0.000000
     5  H    1.079141   2.152005   1.763586   1.755817   0.000000
     6  C    2.610229   1.511020   2.774564   3.437356   3.161044
     7  O    3.700775   2.345552   3.939684   4.399373   4.259150
     8  O    2.955638   2.451620   2.724480   3.938934   3.328007
     9  H    2.477029   2.513325   2.041027   3.487841   2.755918
    10  N    2.560046   1.462518   3.227354   2.601152   3.333786
    11  H    2.125269   1.070511   2.989332   2.742671   2.263575
    12  H    2.857495   2.068656   3.242589   2.750832   3.818958
    13  H    2.721331   2.023217   3.560643   2.432645   3.359504
    14  H    5.746840   4.756863   6.715783   5.557962   6.012508
    15  C    5.962255   4.757673   6.869133   5.938117   6.271242
    16  H    7.934241   6.755604   8.805764   7.778732   8.316456
    17  H    7.954939   6.813243   8.918795   7.909888   8.115677
    18  C    7.485765   6.256342   8.385776   7.451606   7.774034
    19  H    6.419637   5.062599   7.102807   6.435875   6.998631
    20  O    4.779240   3.429360   5.609525   5.182153   4.922484
    21  C    5.483603   4.247773   6.409741   5.694662   5.597582
    22  N    5.575286   4.283780   6.331199   5.544123   6.116937
    23  H    5.574786   4.452351   6.310677   5.356118   6.198925
    24  O    6.214841   5.138514   7.196658   6.438109   6.119701
    25  H    7.913741   6.569020   8.753573   7.999903   8.218845
    26  H    6.864073   5.846504   7.879967   6.965460   6.782396
    27  Cu   4.339268   2.861713   4.911362   4.633255   4.948857
    28  Cl   6.352026   4.892894   6.703440   6.705067   7.022581
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.216279   0.000000
     8  O    1.292352   2.167701   0.000000
     9  H    1.893352   2.989019   0.960547   0.000000
    10  N    2.386549   2.628280   3.571873   3.790689   0.000000
    11  H    1.997994   2.590558   2.898655   3.028085   1.978922
    12  H    2.706739   2.935174   3.765330   3.954748   1.013562
    13  H    3.265086   3.573655   4.393127   4.477656   1.009098
    14  H    5.614322   5.326942   6.855940   7.189795   3.817423
    15  C    5.334645   4.832813   6.581896   7.049499   3.845272
    16  H    7.274254   6.635575   8.543063   9.055780   5.648190
    17  H    7.370772   6.813410   8.569150   9.049848   5.996805
    18  C    6.718143   6.075608   7.950106   8.481149   5.322321
    19  H    5.237166   4.435491   6.484438   7.105240   3.924102
    20  O    3.629681   3.156381   4.706103   5.247766   3.237257
    21  C    4.702016   4.261151   5.831021   6.307363   3.795209
    22  N    4.687169   4.072799   5.969968   6.497252   3.125570
    23  H    5.041272   4.574974   6.328643   6.761917   3.106765
    24  O    5.654243   5.317922   6.670602   7.080642   4.888108
    25  H    6.793308   5.995268   7.979228   8.608330   5.707723
    26  H    6.470616   6.131105   7.533417   7.917680   5.445500
    27  Cu   2.790836   2.044521   4.034692   4.670797   2.094279
    28  Cl   4.271369   3.129008   5.234741   6.068879   4.194630
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.861236   0.000000
    13  H    2.280445   1.621946   0.000000
    14  H    4.307691   4.486153   3.320482   0.000000
    15  C    4.293491   4.511105   3.626084   1.088442   0.000000
    16  H    6.395849   6.095172   5.380251   2.477397   2.138163
    17  H    6.200233   6.675483   5.682750   2.463498   2.175862
    18  C    5.765997   5.912927   5.114479   2.139968   1.524796
    19  H    4.950733   4.211648   4.076602   2.843570   2.048500
    20  O    2.708156   4.122207   3.453613   2.992248   2.405049
    21  C    3.520033   4.665971   3.724816   2.083615   1.518812
    22  N    4.134945   3.541248   3.150064   2.076225   1.471563
    23  H    4.461870   3.332288   2.948127   2.180950   2.046810
    24  O    4.249369   5.818679   4.698264   2.710955   2.428956
    25  H    6.078717   6.275994   5.678566   3.052597   2.169372
    26  H    5.002552   6.334876   5.125553   2.562112   2.458949
    27  Cu   2.892294   2.532176   2.745400   3.559097   2.990407
    28  Cl   5.010653   4.261118   4.905712   5.113104   4.248244
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.745547   0.000000
    18  C    1.084412   1.084642   0.000000
    19  H    2.544714   3.540464   2.474178   0.000000
    20  O    4.408402   3.983779   3.546427   3.253758   0.000000
    21  C    3.462251   2.830998   2.540802   3.019231   1.211515
    22  N    2.692439   3.433169   2.490622   1.011488   2.701885
    23  H    2.856124   3.870690   2.980322   1.614385   3.527233
    24  O    3.964709   2.746096   2.956146   4.173434   2.174225
    25  H    1.766613   1.762459   1.086234   2.460948   3.604585
    26  H    3.551235   2.096617   2.614109   4.349700   2.997575
    27  Cu   4.646472   5.046076   4.204217   2.450362   2.229971
    28  Cl   5.141426   5.832210   4.844798   2.698093   3.808450
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.444258   0.000000
    23  H    3.217986   1.009790   0.000000
    24  O    1.312434   3.658638   4.357736   0.000000
    25  H    2.809485   2.803745   3.493435   3.247894   0.000000
    26  H    1.914508   3.877956   4.461275   0.959290   3.081809
    27  Cu   2.912250   2.036670   2.600823   4.188927   4.230088
    28  Cl   4.375933   3.140813   3.743648   5.571390   4.407715
                   26         27         28
    26  H    0.000000
    27  Cu   4.803170   0.000000
    28  Cl   6.113329   2.276450   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.07D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.305274   -2.048159    0.891699
      2          6           0       -2.222240   -1.114557    0.367714
      3          1           0       -4.288672   -1.591362    0.994587
      4          1           0       -3.051455   -2.374948    1.894849
      5          1           0       -3.389811   -2.919086    0.260125
      6          6           0       -2.628345    0.052847   -0.501441
      7          8           0       -1.788585    0.891330   -0.768057
      8          8           0       -3.783412    0.102083   -1.078996
      9          1           0       -4.396617   -0.568945   -0.768593
     10          7           0       -1.231599   -0.608480    1.317175
     11          1           0       -1.605169   -1.653778   -0.321096
     12          1           0       -1.649778   -0.011399    2.021397
     13          1           0       -0.827576   -1.392927    1.806752
     14          1           0        2.422833   -1.706310    1.204894
     15          6           0        2.525344   -0.854232    0.535445
     16          1           0        4.403464   -0.224321    1.340188
     17          1           0        4.578144   -1.391520    0.054083
     18          6           0        4.006580   -0.528454    0.377933
     19          1           0        2.273896    1.125726    0.996847
     20          8           0        0.829510   -0.825349   -1.169717
     21          6           0        1.868789   -1.295214   -0.761190
     22          7           0        1.764205    0.260884    1.120834
     23          1           0        1.678148    0.128839    2.118247
     24          8           0        2.447633   -2.250094   -1.450848
     25          1           0        4.159320    0.275270   -0.336631
     26          1           0        3.255476   -2.582283   -1.054265
     27         29           0       -0.011990    0.697580    0.225037
     28         17           0        0.585116    2.851368   -0.207266
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6872306      0.3675785      0.2883595
 Leave Link  202 at Mon Jul 26 17:26:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.9755077703 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       6.02%
 GePol: Cavity surface area                          =    293.190 Ang**2
 GePol: Cavity volume                                =    303.699 Ang**3
 Leave Link  301 at Mon Jul 26 17:26:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.08D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.10D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:26:03 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:26:03 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999792   -0.016980    0.004561   -0.010296 Ang=  -2.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03978917652    
 Leave Link  401 at Mon Jul 26 17:26:08 2021, MaxMem=  4294967296 cpu:        66.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    332.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.95D-15 for   2154     13.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    312.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.84D-12 for   1468   1396.
 E= -2747.40762390493    
 DIIS: error= 2.04D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.40762390493     IErMin= 1 ErrMin= 2.04D-02
 ErrMax= 2.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-01 BMatP= 9.04D-01
 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.29D-02 MaxDP=8.73D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.18D-02    CP:  1.50D+00
 E= -2745.53049950978     Delta-E=        1.877124395150 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.41D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.40762390493     IErMin= 1 ErrMin= 2.04D-02
 ErrMax= 6.41D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D+01 BMatP= 9.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D+00 0.482D-01
 Coeff:      0.952D+00 0.482D-01
 Gap=     0.034 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=1.27D-01 MaxDP=1.85D+01 DE= 1.88D+00 OVMax= 5.75D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.47D-02    CP:  1.23D+00 -9.71D-02
 E= -2747.55110029032     Delta-E=       -2.020600780541 Rises=F Damp=F
 DIIS: error= 9.08D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.55110029032     IErMin= 3 ErrMin= 9.08D-03
 ErrMax= 9.08D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-01 BMatP= 9.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-01 0.797D-01 0.906D+00
 Coeff:      0.146D-01 0.797D-01 0.906D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.27D-02 MaxDP=1.63D+00 DE=-2.02D+00 OVMax= 2.75D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.70D-03    CP:  1.12D+00 -6.28D-03  7.55D-01
 E= -2747.57220479893     Delta-E=       -0.021104508614 Rises=F Damp=F
 DIIS: error= 1.19D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57220479893     IErMin= 4 ErrMin= 1.19D-03
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.13D-03 BMatP= 1.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-01 0.997D-02 0.180D+00 0.824D+00
 Coeff:     -0.142D-01 0.997D-02 0.180D+00 0.824D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.06D-03 MaxDP=8.80D-02 DE=-2.11D-02 OVMax= 1.32D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.49D-04    CP:  1.11D+00 -4.82D-03  7.45D-01  1.01D+00
 E= -2747.57337051479     Delta-E=       -0.001165715858 Rises=F Damp=F
 DIIS: error= 5.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57337051479     IErMin= 5 ErrMin= 5.21D-04
 ErrMax= 5.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-03 BMatP= 7.13D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-02-0.237D-02 0.281D-01 0.330D+00 0.649D+00
 Coeff:     -0.566D-02-0.237D-02 0.281D-01 0.330D+00 0.649D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.96D-04 MaxDP=4.22D-02 DE=-1.17D-03 OVMax= 4.74D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.65D-04    CP:  1.11D+00 -5.49D-03  7.50D-01  1.02D+00  9.29D-01
 E= -2747.57375885393     Delta-E=       -0.000388339144 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57375885393     IErMin= 6 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-04 BMatP= 1.88D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-02-0.153D-02 0.143D-01 0.416D-01 0.226D+00 0.721D+00
 Coeff:     -0.224D-02-0.153D-02 0.143D-01 0.416D-01 0.226D+00 0.721D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.10D-04 MaxDP=1.09D-01 DE=-3.88D-04 OVMax= 1.99D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  1.12D+00 -9.99D-03  7.67D-01  9.81D-01  8.69D-01
                    CP:  1.19D+00
 E= -2747.57382107255     Delta-E=       -0.000062218621 Rises=F Damp=F
 DIIS: error= 9.67D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57382107255     IErMin= 7 ErrMin= 9.67D-05
 ErrMax= 9.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.25D-05 BMatP= 2.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03-0.218D-03 0.428D-02-0.609D-01-0.629D-01 0.292D+00
 Coeff-Com:  0.828D+00
 Coeff:     -0.185D-03-0.218D-03 0.428D-02-0.609D-01-0.629D-01 0.292D+00
 Coeff:      0.828D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.61D-04 MaxDP=5.35D-02 DE=-6.22D-05 OVMax= 1.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.35D-05    CP:  1.12D+00 -1.20D-02  7.75D-01  9.58D-01  8.62D-01
                    CP:  1.37D+00  1.43D+00
 E= -2747.57384452948     Delta-E=       -0.000023456925 Rises=F Damp=F
 DIIS: error= 7.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57384452948     IErMin= 8 ErrMin= 7.52D-05
 ErrMax= 7.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.83D-06 BMatP= 5.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03 0.479D-04-0.135D-02-0.134D-01-0.332D-01-0.357D-01
 Coeff-Com:  0.179D+00 0.904D+00
 Coeff:      0.181D-03 0.479D-04-0.135D-02-0.134D-01-0.332D-01-0.357D-01
 Coeff:      0.179D+00 0.904D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.21D-05 MaxDP=1.03D-02 DE=-2.35D-05 OVMax= 1.35D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.60D-05    CP:  1.12D+00 -1.22D-02  7.76D-01  9.56D-01  8.65D-01
                    CP:  1.49D+00  1.59D+00  1.33D+00
 E= -2747.57385269543     Delta-E=       -0.000008165954 Rises=F Damp=F
 DIIS: error= 7.06D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57385269543     IErMin= 9 ErrMin= 7.06D-05
 ErrMax= 7.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-06 BMatP= 6.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-03 0.658D-04-0.635D-03 0.535D-02-0.167D-02-0.725D-01
 Coeff-Com: -0.890D-01 0.323D+00 0.835D+00
 Coeff:      0.115D-03 0.658D-04-0.635D-03 0.535D-02-0.167D-02-0.725D-01
 Coeff:     -0.890D-01 0.323D+00 0.835D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.20D-05 MaxDP=1.20D-02 DE=-8.17D-06 OVMax= 1.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.12D+00 -1.25D-02  7.77D-01  9.51D-01  8.62D-01
                    CP:  1.54D+00  1.71D+00  1.58D+00  1.56D+00
 E= -2747.57385846146     Delta-E=       -0.000005766026 Rises=F Damp=F
 DIIS: error= 6.39D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57385846146     IErMin=10 ErrMin= 6.39D-05
 ErrMax= 6.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-06 BMatP= 4.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.913D-04-0.351D-04 0.144D-02 0.408D-02 0.141D-01 0.226D-01
 Coeff-Com: -0.820D-01-0.494D+00-0.123D+00 0.166D+01
 Coeff:     -0.913D-04-0.351D-04 0.144D-02 0.408D-02 0.141D-01 0.226D-01
 Coeff:     -0.820D-01-0.494D+00-0.123D+00 0.166D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.98D-02 DE=-5.77D-06 OVMax= 2.21D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  1.13D+00 -1.31D-02  7.80D-01  9.46D-01  8.55D-01
                    CP:  1.62D+00  1.86D+00  1.87D+00  2.44D+00  2.97D+00
 E= -2747.57386743659     Delta-E=       -0.000008975128 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57386743659     IErMin=11 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-06 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03-0.708D-04 0.664D-04-0.249D-02 0.580D-02 0.710D-01
 Coeff-Com:  0.550D-01-0.338D+00-0.734D+00 0.315D+00 0.163D+01
 Coeff:     -0.108D-03-0.708D-04 0.664D-04-0.249D-02 0.580D-02 0.710D-01
 Coeff:      0.550D-01-0.338D+00-0.734D+00 0.315D+00 0.163D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.49D-02 DE=-8.98D-06 OVMax= 3.08D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.07D-05    CP:  1.13D+00 -1.34D-02  7.82D-01  9.44D-01  8.46D-01
                    CP:  1.70D+00  1.95D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00
 E= -2747.57387649326     Delta-E=       -0.000009056672 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57387649326     IErMin=12 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-04 0.350D-05-0.231D-02-0.432D-02-0.876D-02 0.270D-01
 Coeff-Com:  0.118D+00 0.302D+00-0.313D+00-0.148D+01 0.856D+00 0.151D+01
 Coeff:      0.334D-04 0.350D-05-0.231D-02-0.432D-02-0.876D-02 0.270D-01
 Coeff:      0.118D+00 0.302D+00-0.313D+00-0.148D+01 0.856D+00 0.151D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=1.64D-02 DE=-9.06D-06 OVMax= 4.08D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.08D-05    CP:  1.13D+00 -1.39D-02  7.85D-01  9.43D-01  8.34D-01
                    CP:  1.76D+00  2.01D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.59D+00
 E= -2747.57388295655     Delta-E=       -0.000006463289 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57388295655     IErMin=13 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.523D-04 0.202D-04-0.146D-02-0.932D-03-0.503D-02-0.758D-02
 Coeff-Com:  0.412D-01 0.239D+00 0.774D-01-0.796D+00-0.993D-01 0.702D+00
 Coeff-Com:  0.851D+00
 Coeff:      0.523D-04 0.202D-04-0.146D-02-0.932D-03-0.503D-02-0.758D-02
 Coeff:      0.412D-01 0.239D+00 0.774D-01-0.796D+00-0.993D-01 0.702D+00
 Coeff:      0.851D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.76D-05 MaxDP=6.72D-03 DE=-6.46D-06 OVMax= 1.50D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.13D+00 -1.40D-02  7.85D-01  9.44D-01  8.31D-01
                    CP:  1.77D+00  2.01D+00  1.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.45D+00
 E= -2747.57388380015     Delta-E=       -0.000000843606 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57388380015     IErMin=14 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-08 BMatP= 2.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04 0.597D-05 0.106D-03 0.636D-03 0.996D-03-0.759D-02
 Coeff-Com: -0.168D-01-0.296D-01 0.958D-01 0.186D+00-0.252D+00-0.211D+00
 Coeff-Com:  0.284D+00 0.950D+00
 Coeff:      0.128D-04 0.597D-05 0.106D-03 0.636D-03 0.996D-03-0.759D-02
 Coeff:     -0.168D-01-0.296D-01 0.958D-01 0.186D+00-0.252D+00-0.211D+00
 Coeff:      0.284D+00 0.950D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.73D-03 DE=-8.44D-07 OVMax= 5.03D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  1.13D+00 -1.40D-02  7.85D-01  9.45D-01  8.31D-01
                    CP:  1.77D+00  2.01D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  1.91D+00
 E= -2747.57388390598     Delta-E=       -0.000000105822 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57388390598     IErMin=15 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 5.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-05-0.175D-05 0.298D-03 0.370D-03 0.135D-02-0.228D-03
 Coeff-Com: -0.125D-01-0.586D-01 0.938D-02 0.217D+00-0.509D-01-0.205D+00
 Coeff-Com: -0.960D-01 0.293D+00 0.903D+00
 Coeff:     -0.550D-05-0.175D-05 0.298D-03 0.370D-03 0.135D-02-0.228D-03
 Coeff:     -0.125D-01-0.586D-01 0.938D-02 0.217D+00-0.509D-01-0.205D+00
 Coeff:     -0.960D-01 0.293D+00 0.903D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.07D-06 MaxDP=1.04D-03 DE=-1.06D-07 OVMax= 1.39D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.13D+00 -1.40D-02  7.85D-01  9.46D-01  8.31D-01
                    CP:  1.77D+00  2.00D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00  2.24D+00  1.29D+00
 E= -2747.57388392411     Delta-E=       -0.000000018135 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57388392411     IErMin=16 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.32D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05-0.687D-06 0.855D-04-0.387D-04 0.184D-03 0.137D-02
 Coeff-Com: -0.108D-02-0.143D-01-0.150D-01 0.387D-01 0.284D-01-0.286D-01
 Coeff-Com: -0.796D-01-0.681D-01 0.283D+00 0.855D+00
 Coeff:     -0.342D-05-0.687D-06 0.855D-04-0.387D-04 0.184D-03 0.137D-02
 Coeff:     -0.108D-02-0.143D-01-0.150D-01 0.387D-01 0.284D-01-0.286D-01
 Coeff:     -0.796D-01-0.681D-01 0.283D+00 0.855D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.70D-04 DE=-1.81D-08 OVMax= 5.19D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  1.13D+00 -1.40D-02  7.85D-01  9.46D-01  8.31D-01
                    CP:  1.77D+00  2.00D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00  2.29D+00  1.41D+00
                    CP:  1.31D+00
 E= -2747.57388393193     Delta-E=       -0.000000007813 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57388393193     IErMin=17 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-09 BMatP= 5.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-05 0.730D-06-0.148D-03-0.151D-03-0.634D-03 0.532D-04
 Coeff-Com:  0.584D-02 0.295D-01-0.315D-02-0.106D+00 0.216D-01 0.998D-01
 Coeff-Com:  0.518D-01-0.139D+00-0.470D+00-0.530D-01 0.156D+01
 Coeff:      0.221D-05 0.730D-06-0.148D-03-0.151D-03-0.634D-03 0.532D-04
 Coeff:      0.584D-02 0.295D-01-0.315D-02-0.106D+00 0.216D-01 0.998D-01
 Coeff:      0.518D-01-0.139D+00-0.470D+00-0.530D-01 0.156D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.04D-04 DE=-7.81D-09 OVMax= 9.55D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.13D+00 -1.40D-02  7.85D-01  9.46D-01  8.31D-01
                    CP:  1.77D+00  2.00D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  2.30D+00  1.51D+00
                    CP:  1.43D+00  2.27D+00
 E= -2747.57388394266     Delta-E=       -0.000000010729 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57388394266     IErMin=18 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-09 BMatP= 3.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05 0.849D-06-0.340D-04 0.978D-04-0.342D-04-0.143D-02
 Coeff-Com: -0.698D-03 0.670D-02 0.146D-01-0.899D-02-0.295D-01 0.531D-03
 Coeff-Com:  0.529D-01 0.834D-01-0.121D+00-0.758D+00-0.386D+00 0.215D+01
 Coeff:      0.222D-05 0.849D-06-0.340D-04 0.978D-04-0.342D-04-0.143D-02
 Coeff:     -0.698D-03 0.670D-02 0.146D-01-0.899D-02-0.295D-01 0.531D-03
 Coeff:      0.529D-01 0.834D-01-0.121D+00-0.758D+00-0.386D+00 0.215D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.23D-04 DE=-1.07D-08 OVMax= 1.61D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.30D-07    CP:  1.13D+00 -1.40D-02  7.85D-01  9.46D-01  8.31D-01
                    CP:  1.78D+00  2.00D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  2.29D+00  1.68D+00
                    CP:  1.55D+00  3.00D+00  2.52D+00
 E= -2747.57388395403     Delta-E=       -0.000000011380 Rises=F Damp=F
 DIIS: error= 7.79D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57388395403     IErMin=19 ErrMin= 7.79D-07
 ErrMax= 7.79D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.00D-10 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05-0.585D-06 0.809D-04 0.560D-04 0.302D-03-0.118D-04
 Coeff-Com: -0.290D-02-0.152D-01 0.176D-03 0.525D-01-0.810D-02-0.481D-01
 Coeff-Com: -0.287D-01 0.632D-01 0.254D+00 0.968D-01-0.763D+00-0.218D+00
 Coeff-Com:  0.162D+01
 Coeff:     -0.105D-05-0.585D-06 0.809D-04 0.560D-04 0.302D-03-0.118D-04
 Coeff:     -0.290D-02-0.152D-01 0.176D-03 0.525D-01-0.810D-02-0.481D-01
 Coeff:     -0.287D-01 0.632D-01 0.254D+00 0.968D-01-0.763D+00-0.218D+00
 Coeff:      0.162D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.61D-04 DE=-1.14D-08 OVMax= 1.10D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  1.13D+00 -1.40D-02  7.85D-01  9.46D-01  8.30D-01
                    CP:  1.78D+00  2.01D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  2.27D+00  1.78D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2747.57388395746     Delta-E=       -0.000000003428 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57388395746     IErMin=20 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-10 BMatP= 6.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-06-0.349D-07 0.238D-04-0.331D-04 0.412D-04 0.416D-03
 Coeff-Com: -0.181D-03-0.453D-02-0.395D-02 0.115D-01 0.621D-02-0.839D-02
 Coeff-Com: -0.187D-01-0.821D-02 0.801D-01 0.227D+00-0.817D-01-0.639D+00
 Coeff-Com:  0.475D+00 0.964D+00
 Coeff:     -0.586D-06-0.349D-07 0.238D-04-0.331D-04 0.412D-04 0.416D-03
 Coeff:     -0.181D-03-0.453D-02-0.395D-02 0.115D-01 0.621D-02-0.839D-02
 Coeff:     -0.187D-01-0.821D-02 0.801D-01 0.227D+00-0.817D-01-0.639D+00
 Coeff:      0.475D+00 0.964D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=5.87D-05 DE=-3.43D-09 OVMax= 3.42D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57388395786     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 9.72D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57388395786     IErMin=20 ErrMin= 9.72D-08
 ErrMax= 9.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-11 BMatP= 1.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-06-0.188D-04-0.863D-05-0.437D-04 0.700D-04 0.622D-03
 Coeff-Com:  0.279D-02-0.524D-03-0.102D-01 0.261D-02 0.969D-02 0.398D-02
 Coeff-Com: -0.165D-01-0.527D-01 0.114D-01 0.186D+00-0.394D-01-0.366D+00
 Coeff-Com:  0.138D+00 0.113D+01
 Coeff:      0.146D-06-0.188D-04-0.863D-05-0.437D-04 0.700D-04 0.622D-03
 Coeff:      0.279D-02-0.524D-03-0.102D-01 0.261D-02 0.969D-02 0.398D-02
 Coeff:     -0.165D-01-0.527D-01 0.114D-01 0.186D+00-0.394D-01-0.366D+00
 Coeff:      0.138D+00 0.113D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=2.85D-05 DE=-3.97D-10 OVMax= 1.16D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.00D+00
 E= -2747.57388395793     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 4.41D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57388395793     IErMin=20 ErrMin= 4.41D-08
 ErrMax= 4.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-12 BMatP= 3.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-05 0.418D-05-0.116D-04-0.424D-04 0.156D-03 0.116D-02
 Coeff-Com:  0.462D-03-0.359D-02-0.305D-03 0.305D-02 0.345D-02-0.252D-02
 Coeff-Com: -0.238D-01-0.362D-01 0.559D-01 0.108D+00-0.181D+00-0.152D+00
 Coeff-Com:  0.284D+00 0.943D+00
 Coeff:     -0.680D-05 0.418D-05-0.116D-04-0.424D-04 0.156D-03 0.116D-02
 Coeff:      0.462D-03-0.359D-02-0.305D-03 0.305D-02 0.345D-02-0.252D-02
 Coeff:     -0.238D-01-0.362D-01 0.559D-01 0.108D+00-0.181D+00-0.152D+00
 Coeff:      0.284D+00 0.943D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=2.14D-05 DE=-6.91D-11 OVMax= 2.82D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  1.00D+00  1.20D+00
 E= -2747.57388395797     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57388395797     IErMin=20 ErrMin= 2.09D-08
 ErrMax= 2.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-12 BMatP= 7.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-06-0.310D-05-0.323D-04-0.266D-04 0.741D-04 0.234D-03
 Coeff-Com: -0.343D-04-0.439D-03-0.172D-03 0.595D-03 0.197D-02 0.163D-02
 Coeff-Com: -0.141D-01-0.202D-01 0.415D-01 0.299D-01-0.753D-01-0.208D+00
 Coeff-Com:  0.221D+00 0.102D+01
 Coeff:      0.942D-06-0.310D-05-0.323D-04-0.266D-04 0.741D-04 0.234D-03
 Coeff:     -0.343D-04-0.439D-03-0.172D-03 0.595D-03 0.197D-02 0.163D-02
 Coeff:     -0.141D-01-0.202D-01 0.415D-01 0.299D-01-0.753D-01-0.208D+00
 Coeff:      0.221D+00 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=4.30D-06 DE=-4.55D-11 OVMax= 1.16D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.31D+00  1.18D+00
 E= -2747.57388395803     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 7.39D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57388395803     IErMin=20 ErrMin= 7.39D-09
 ErrMax= 7.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-13 BMatP= 1.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05 0.743D-05-0.907D-05-0.478D-04-0.881D-04 0.803D-04
 Coeff-Com:  0.145D-03 0.470D-05-0.363D-03-0.231D-03 0.199D-02 0.692D-02
 Coeff-Com: -0.400D-02-0.222D-01 0.272D-01 0.343D-01-0.398D-01-0.221D+00
 Coeff-Com: -0.340D-01 0.125D+01
 Coeff:      0.105D-05 0.743D-05-0.907D-05-0.478D-04-0.881D-04 0.803D-04
 Coeff:      0.145D-03 0.470D-05-0.363D-03-0.231D-03 0.199D-02 0.692D-02
 Coeff:     -0.400D-02-0.222D-01 0.272D-01 0.343D-01-0.398D-01-0.221D+00
 Coeff:     -0.340D-01 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.11D-06 DE=-5.64D-11 OVMax= 5.58D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.33D+00  1.07D+00  1.55D+00
 E= -2747.57388395792     Delta-E=        0.000000000115 Rises=F Damp=F
 DIIS: error= 5.77D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57388395803     IErMin=20 ErrMin= 5.77D-09
 ErrMax= 5.77D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-14 BMatP= 3.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-05 0.143D-05-0.439D-05-0.389D-04-0.527D-05 0.780D-04
 Coeff-Com:  0.333D-04-0.123D-03-0.333D-03 0.148D-03 0.329D-02 0.229D-02
 Coeff-Com: -0.107D-01 0.129D-02 0.189D-01 0.225D-01-0.858D-01-0.162D+00
 Coeff-Com:  0.298D+00 0.913D+00
 Coeff:      0.364D-05 0.143D-05-0.439D-05-0.389D-04-0.527D-05 0.780D-04
 Coeff:      0.333D-04-0.123D-03-0.333D-03 0.148D-03 0.329D-02 0.229D-02
 Coeff:     -0.107D-01 0.129D-02 0.189D-01 0.225D-01-0.858D-01-0.162D+00
 Coeff:      0.298D+00 0.913D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.46D-06 DE= 1.15D-10 OVMax= 1.44D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.57D-09    CP:  1.00D+00  1.31D+00  1.11D+00  1.43D+00  1.12D+00
 E= -2747.57388395797     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.59D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57388395803     IErMin=20 ErrMin= 4.59D-09
 ErrMax= 4.59D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-14 BMatP= 8.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-05 0.116D-04 0.286D-05-0.410D-04 0.442D-05 0.347D-04
 Coeff-Com:  0.643D-04-0.979D-04-0.531D-03-0.589D-03 0.229D-02 0.169D-02
 Coeff-Com: -0.741D-02-0.128D-02 0.199D-01 0.249D-01-0.523D-01-0.203D+00
 Coeff-Com:  0.294D+00 0.923D+00
 Coeff:      0.253D-05 0.116D-04 0.286D-05-0.410D-04 0.442D-05 0.347D-04
 Coeff:      0.643D-04-0.979D-04-0.531D-03-0.589D-03 0.229D-02 0.169D-02
 Coeff:     -0.741D-02-0.128D-02 0.199D-01 0.249D-01-0.523D-01-0.203D+00
 Coeff:      0.294D+00 0.923D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.45D-09 MaxDP=1.47D-06 DE=-5.55D-11 OVMax= 1.37D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.94D-09    CP:  1.00D+00  1.29D+00  1.12D+00  1.29D+00  1.14D+00
                    CP:  1.69D+00
 E= -2747.57388395800     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.89D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57388395803     IErMin=20 ErrMin= 3.89D-09
 ErrMax= 3.89D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-14 BMatP= 3.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05 0.298D-05 0.445D-05-0.484D-05-0.642D-05 0.967D-05
 Coeff-Com:  0.288D-04-0.744D-04-0.718D-03-0.261D-03 0.262D-02-0.128D-02
 Coeff-Com: -0.461D-02-0.331D-02 0.254D-01 0.316D-01-0.102D+00-0.192D+00
 Coeff-Com:  0.136D+00 0.111D+01
 Coeff:     -0.147D-05 0.298D-05 0.445D-05-0.484D-05-0.642D-05 0.967D-05
 Coeff:      0.288D-04-0.744D-04-0.718D-03-0.261D-03 0.262D-02-0.128D-02
 Coeff:     -0.461D-02-0.331D-02 0.254D-01 0.316D-01-0.102D+00-0.192D+00
 Coeff:      0.136D+00 0.111D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.28D-09 MaxDP=6.32D-07 DE=-2.46D-11 OVMax= 1.38D-07

 Error on total polarization charges =  0.01484
 SCF Done:  E(UBHandHLYP) =  -2747.57388396     A.U. after   27 cycles
            NFock= 27  Conv=0.33D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739235832769D+03 PE=-9.642822492809D+03 EE= 2.588037268312D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:30:09 2021, MaxMem=  4294967296 cpu:      3842.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11289355D+03


 **** Warning!!: The largest beta MO coefficient is  0.11199007D+03

 Leave Link  801 at Mon Jul 26 17:30:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:30:10 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:30:10 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:34:36 2021, MaxMem=  4294967296 cpu:      4248.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.47D+00 5.60D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-03 5.93D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.76D-05 6.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-07 4.45D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-09 5.10D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-11 4.06D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-13 3.49D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-15 5.86D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.00D-16 2.06D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.07D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:52:00 2021, MaxMem=  4294967296 cpu:     16696.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jul 26 17:52:09 2021, MaxMem=  4294967296 cpu:       143.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:52:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:55:47 2021, MaxMem=  4294967296 cpu:      3482.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.01052612D-02-5.78127109D+00 4.16832029D+00
 Polarizability= 1.70861786D+02 4.02006626D+00 1.60393952D+02
                 4.89471929D+00-4.21473591D+00 1.33650495D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004953337   -0.003568107   -0.009682844
      2        6          -0.001908013   -0.000417472    0.000494217
      3        1           0.001642985   -0.002095592    0.001347411
      4        1           0.002094152    0.001815653    0.001507062
      5        1          -0.001051427    0.001848950    0.001995632
      6        6           0.005992527    0.009137718    0.001227765
      7        8           0.004355636   -0.010876822   -0.002047031
      8        8          -0.007492843   -0.000575951    0.000385379
      9        1           0.000537050    0.000250037    0.000861207
     10        7          -0.004116058   -0.007506283   -0.005646859
     11        1           0.004019894    0.010921883    0.011955028
     12        1          -0.001643438    0.004601048   -0.001037162
     13        1           0.003815551   -0.002316142   -0.000167534
     14        1           0.000167488    0.000108852    0.000145471
     15        6          -0.000828073    0.004689470   -0.002471832
     16        1           0.000136666   -0.000055371    0.000093318
     17        1           0.000674915   -0.000267726   -0.000032377
     18        6           0.000053770   -0.000929617    0.000046263
     19        1           0.000181547   -0.000004974   -0.000570081
     20        8          -0.000755219   -0.000685056   -0.001263217
     21        6           0.000337307   -0.001412764    0.001535976
     22        7           0.001252672   -0.002508717    0.002581573
     23        1          -0.000346105   -0.000157912    0.000404231
     24        8          -0.000045507    0.000422483   -0.000188894
     25        1           0.000033563    0.000116463   -0.000190937
     26        1          -0.000477024   -0.000202630    0.000179288
     27       29          -0.002385550   -0.000646194   -0.001992760
     28       17           0.000706871    0.000314773    0.000531709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011955028 RMS     0.003407085
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 17:55:47 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014629632 RMS     0.002193686
 Search for a local minimum.
 Step number   5 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21937D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.46D-02 DEPred=-3.97D-02 R= 8.72D-01
 TightC=F SS=  1.41D+00  RLast= 1.86D+00 DXNew= 1.4270D+00 5.5673D+00
 Trust test= 8.72D-01 RLast= 1.86D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00140  -0.00104   0.00176   0.00269   0.00418
     Eigenvalues ---    0.00448   0.00574   0.01132   0.01265   0.01427
     Eigenvalues ---    0.01789   0.02066   0.02233   0.02670   0.02815
     Eigenvalues ---    0.03633   0.03802   0.03839   0.04063   0.04397
     Eigenvalues ---    0.04461   0.04640   0.04812   0.04849   0.04916
     Eigenvalues ---    0.05002   0.05024   0.05619   0.05789   0.06294
     Eigenvalues ---    0.06584   0.07226   0.07517   0.08369   0.09171
     Eigenvalues ---    0.09825   0.11917   0.12708   0.13157   0.13260
     Eigenvalues ---    0.14626   0.14723   0.15440   0.16158   0.16876
     Eigenvalues ---    0.16986   0.18314   0.18353   0.20104   0.21382
     Eigenvalues ---    0.24706   0.24915   0.26175   0.30236   0.30368
     Eigenvalues ---    0.32204   0.34473   0.34662   0.35375   0.36092
     Eigenvalues ---    0.36336   0.36454   0.36479   0.36802   0.37030
     Eigenvalues ---    0.37847   0.39353   0.46680   0.47048   0.47786
     Eigenvalues ---    0.48139   0.50003   0.53424   0.56052   0.56101
     Eigenvalues ---    0.84563   0.87576   0.93614
 Eigenvalue     1 is  -1.40D-03 should be greater than     0.000000 Eigenvector:
                          D5        D2        D6        D4        D8
   1                    0.34455   0.33925   0.33485   0.33391   0.33194
                          D3        D1        D9        D7        D60
   1                    0.32955   0.32862   0.32224   0.32130   0.01902
 Eigenvalue     2 is  -1.04D-03 should be greater than     0.000000 Eigenvector:
                          D60       D57       D58       D59       D55
   1                   -0.28301  -0.26675  -0.26531  -0.26451  -0.24905
                          D56       D63       D51       D61       D49
   1                   -0.24824  -0.22733   0.21844  -0.20963   0.20906
 RFO step:  Lambda=-6.68984679D-03 EMin=-1.40236644D-03
 Quintic linear search produced a step of  0.19050.
 Iteration  1 RMS(Cart)=  0.11835992 RMS(Int)=  0.05375063
 Iteration  2 RMS(Cart)=  0.05477167 RMS(Int)=  0.00887863
 Iteration  3 RMS(Cart)=  0.01054954 RMS(Int)=  0.00348803
 Iteration  4 RMS(Cart)=  0.00016968 RMS(Int)=  0.00348436
 Iteration  5 RMS(Cart)=  0.00000026 RMS(Int)=  0.00348436
 ITry= 1 IFail=0 DXMaxC= 8.55D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87781   0.00126  -0.00232  -0.00270  -0.00502   2.87279
    R2        2.05826  -0.00110   0.00067  -0.00396  -0.00329   2.05497
    R3        2.05061  -0.00012  -0.00034  -0.00201  -0.00236   2.04826
    R4        2.03928   0.00268   0.00104   0.01019   0.01123   2.05051
    R5        2.85541   0.00008   0.01337  -0.00807   0.00858   2.86400
    R6        2.76376   0.00646   0.00208   0.00533   0.01167   2.77542
    R7        2.02297   0.01463  -0.01587   0.04455   0.02868   2.05166
    R8        2.29843   0.00959  -0.00256   0.00977   0.00674   2.30517
    R9        2.44219   0.00675  -0.00376   0.01643   0.01267   2.45486
   R10        3.86358  -0.00061   0.01334  -0.01659  -0.00737   3.85622
   R11        1.81517  -0.00029   0.00013   0.00053   0.00066   1.81583
   R12        1.91536  -0.00053  -0.00003  -0.00093  -0.00096   1.91440
   R13        1.90692   0.00015   0.00013   0.00044   0.00057   1.90749
   R14        3.95761   0.00105  -0.01328  -0.01675  -0.03111   3.92651
   R15        2.05686   0.00002   0.00108  -0.00218  -0.00110   2.05576
   R16        2.88145   0.00122  -0.00027   0.00364   0.00337   2.88482
   R17        2.87014   0.00011  -0.00002   0.00500   0.00499   2.87513
   R18        2.78085  -0.00028  -0.00098   0.00294   0.00195   2.78281
   R19        2.04924  -0.00003   0.00005   0.00017   0.00022   2.04946
   R20        2.04968   0.00022  -0.00006   0.00200   0.00194   2.05161
   R21        2.05268  -0.00020   0.00057  -0.00179  -0.00122   2.05146
   R22        1.91144   0.00007  -0.00042   0.00045   0.00003   1.91147
   R23        2.28943   0.00049  -0.00047  -0.00056  -0.00103   2.28840
   R24        2.48014  -0.00015   0.00058  -0.00105  -0.00047   2.47967
   R25        1.90823  -0.00041   0.00006  -0.00023  -0.00017   1.90806
   R26        3.84875   0.00011  -0.00015   0.01407   0.01392   3.86267
   R27        1.81279  -0.00053   0.00022  -0.00217  -0.00194   1.81085
   R28        4.30187  -0.00016  -0.00401  -0.00540  -0.00941   4.29245
    A1        2.00149  -0.00386   0.00502  -0.04452  -0.03952   1.96197
    A2        1.91384   0.00022  -0.00041  -0.00442  -0.00481   1.90902
    A3        1.92741   0.00124  -0.00027   0.00530   0.00497   1.93239
    A4        1.82364   0.00259  -0.00110   0.04295   0.04190   1.86555
    A5        1.89973   0.00075  -0.00163   0.01767   0.01597   1.91569
    A6        1.89264  -0.00081  -0.00192  -0.01464  -0.01658   1.87606
    A7        2.07193   0.00245  -0.03292  -0.01488  -0.06545   2.00648
    A8        2.06063  -0.00271  -0.01088  -0.01215  -0.04776   2.01287
    A9        1.89921  -0.00136   0.03961  -0.01500   0.03352   1.93273
   A10        1.86307  -0.00235  -0.00920  -0.00784  -0.03090   1.83217
   A11        1.74565  -0.00013   0.06096  -0.00555   0.05945   1.80510
   A12        1.77376   0.00513   0.01006   0.07083   0.08304   1.85680
   A13        2.06365   0.00109  -0.00600   0.02882   0.02797   2.09162
   A14        2.12552  -0.00100   0.00111  -0.01484  -0.01747   2.10805
   A15        2.08617   0.00022   0.00377  -0.00472  -0.00472   2.08146
   A16        2.01324  -0.00137  -0.00269  -0.00677  -0.01006   2.00318
   A17        1.98181   0.00008  -0.00036   0.00338   0.00302   1.98483
   A18        1.95567  -0.00134   0.00102  -0.02887  -0.02897   1.92670
   A19        1.89354   0.00115   0.00058   0.01858   0.01568   1.90922
   A20        1.84596   0.00128  -0.00094   0.02622   0.03222   1.87819
   A21        1.86089  -0.00035   0.00289  -0.01386  -0.00943   1.85146
   A22        1.80824   0.00137   0.00296   0.03349   0.03451   1.84275
   A23        2.09976  -0.00227  -0.00611  -0.03868  -0.04656   2.05320
   A24        1.89894  -0.00055   0.00036  -0.00128  -0.00095   1.89799
   A25        1.83079   0.00059   0.00264  -0.00119   0.00142   1.83221
   A26        1.87532   0.00114  -0.00112   0.00185   0.00072   1.87604
   A27        1.97553   0.00205  -0.00334   0.01643   0.01307   1.98861
   A28        1.96237   0.00025   0.00064  -0.00335  -0.00268   1.95969
   A29        1.91350  -0.00343   0.00103  -0.01276  -0.01172   1.90178
   A30        1.90053   0.00005   0.00032  -0.00413  -0.00381   1.89673
   A31        1.95276   0.00099  -0.00258   0.01012   0.00752   1.96028
   A32        1.94189  -0.00015   0.00082   0.00351   0.00430   1.94619
   A33        1.87051  -0.00045   0.00028  -0.00780  -0.00751   1.86300
   A34        1.90155  -0.00013   0.00011  -0.00320  -0.00308   1.89846
   A35        1.89468  -0.00036   0.00108   0.00077   0.00181   1.89649
   A36        2.14849  -0.00255   0.00040  -0.00599  -0.00564   2.14285
   A37        2.05918   0.00164  -0.00111   0.00578   0.00462   2.06380
   A38        2.07524   0.00091   0.00085  -0.00024   0.00056   2.07580
   A39        1.91614   0.00109  -0.00017   0.00663   0.00631   1.92244
   A40        1.91550   0.00098   0.00029  -0.00665  -0.00651   1.90898
   A41        2.02483  -0.00328  -0.00099   0.00303   0.00186   2.02669
   A42        1.85025  -0.00057  -0.00091  -0.00150  -0.00225   1.84799
   A43        1.77441   0.00138   0.00659   0.01408   0.02062   1.79503
   A44        1.96943   0.00065  -0.00422  -0.01354  -0.01782   1.95161
   A45        1.98900  -0.00011  -0.00049  -0.00194  -0.00243   1.98657
   A46        1.37593   0.00111  -0.00014   0.00213  -0.00165   1.37428
   A47        1.61684  -0.00082   0.00078   0.01397   0.01725   1.63409
   A48        1.71610  -0.00053  -0.01564  -0.00307  -0.01745   1.69865
   A49        2.57142   0.00154   0.00888   0.07303   0.08151   2.65293
   A50        1.62847   0.00016   0.00513  -0.00442  -0.00053   1.62794
   A51        3.09203   0.00059  -0.01578  -0.00094  -0.01910   3.07293
   A52        3.02153   0.00008   0.01255  -0.02792  -0.01361   3.00792
    D1       -0.46334   0.00139   0.01003  -0.32712  -0.32441  -0.78776
    D2        1.83410  -0.00284  -0.11975  -0.37263  -0.48574   1.34836
    D3       -2.44152   0.00108  -0.08470  -0.29976  -0.38389  -2.82541
    D4       -2.50813   0.00040   0.00855  -0.35029  -0.34901  -2.85713
    D5       -0.21068  -0.00383  -0.12123  -0.39579  -0.51033  -0.72102
    D6        1.79688   0.00009  -0.08618  -0.32293  -0.40848   1.38840
    D7        1.69046   0.00049   0.01136  -0.33273  -0.32864   1.36182
    D8       -2.29529  -0.00375  -0.11842  -0.37823  -0.48996  -2.78525
    D9       -0.28773   0.00018  -0.08337  -0.30537  -0.38811  -0.67584
   D10        2.97350  -0.00428  -0.07544  -0.12841  -0.19771   2.77579
   D11       -0.30306  -0.00162  -0.08801  -0.04943  -0.13214  -0.43520
   D12        0.59164   0.00000   0.04119  -0.08607  -0.04651   0.54513
   D13       -2.68492   0.00266   0.02862  -0.00710   0.01906  -2.66586
   D14       -1.24935  -0.00485   0.01044  -0.15832  -0.14897  -1.39832
   D15        1.75728  -0.00220  -0.00213  -0.07935  -0.08341   1.67387
   D16       -1.13131   0.00321   0.09085   0.14000   0.23099  -0.90032
   D17        0.91849   0.00271   0.09533   0.11773   0.21218   1.13067
   D18       -3.08982   0.00151   0.08742   0.09968   0.18672  -2.90310
   D19        1.25632   0.00160  -0.02709   0.09658   0.07014   1.32646
   D20       -2.97707   0.00110  -0.02261   0.07431   0.05133  -2.92574
   D21       -0.70219  -0.00010  -0.03052   0.05626   0.02587  -0.67632
   D22        3.07711   0.00264   0.03992   0.11402   0.15557  -3.05050
   D23       -1.15628   0.00215   0.04440   0.09175   0.13675  -1.01952
   D24        1.11860   0.00095   0.03649   0.07370   0.11130   1.22990
   D25       -0.13667  -0.00106  -0.03247   0.06283   0.02980  -0.10687
   D26        3.13676  -0.00355  -0.02010  -0.01343  -0.03370   3.10306
   D27        0.19504  -0.00222  -0.00030  -0.09867  -0.09812   0.09692
   D28       -3.08322   0.00054  -0.01340  -0.01620  -0.03045  -3.11367
   D29       -0.22926   0.00016   0.01007  -0.02474  -0.01447  -0.24373
   D30       -2.81579  -0.00144   0.00100  -0.09638  -0.09494  -2.91073
   D31        0.52180   0.00055   0.01425  -0.01534   0.00251   0.52430
   D32       -2.49973   0.00047   0.00170   0.01258   0.01612  -2.48362
   D33        1.86985  -0.00005   0.01084  -0.02540  -0.01412   1.85573
   D34       -1.53796   0.00089   0.01218  -0.00908   0.00439  -1.53357
   D35        1.72370   0.00081  -0.00036   0.01884   0.01800   1.74170
   D36       -0.18990   0.00029   0.00878  -0.01914  -0.01224  -0.20214
   D37        2.67109   0.00161   0.00960   0.00532   0.01771   2.68880
   D38       -0.35044   0.00153  -0.00294   0.03323   0.03132  -0.31912
   D39       -2.26404   0.00101   0.00620  -0.00474   0.00109  -2.26295
   D40       -1.11269   0.00003   0.00083  -0.03337  -0.03254  -1.14523
   D41        0.95166   0.00011  -0.00018  -0.03953  -0.03973   0.91193
   D42        3.07438   0.00024  -0.00001  -0.02891  -0.02891   3.04547
   D43       -3.14051  -0.00156  -0.00071  -0.04076  -0.04148   3.10119
   D44       -1.07615  -0.00148  -0.00173  -0.04692  -0.04867  -1.12483
   D45        1.04656  -0.00135  -0.00156  -0.03630  -0.03785   1.00871
   D46        0.96246   0.00123   0.00007  -0.03398  -0.03391   0.92855
   D47        3.02682   0.00131  -0.00095  -0.04014  -0.04110   2.98572
   D48       -1.13365   0.00144  -0.00078  -0.02952  -0.03028  -1.16393
   D49        1.93693  -0.00038   0.00623  -0.08384  -0.07760   1.85933
   D50       -1.17954   0.00000   0.00160  -0.06267  -0.06108  -1.24062
   D51       -2.27850   0.00042   0.00658  -0.07736  -0.07075  -2.34924
   D52        0.88822   0.00080   0.00195  -0.05619  -0.05423   0.83399
   D53       -0.07209  -0.00043   0.00570  -0.07948  -0.07380  -0.14589
   D54        3.09463  -0.00004   0.00107  -0.05832  -0.05728   3.03735
   D55        2.44875   0.00032  -0.00515   0.10531   0.10015   2.54890
   D56        0.42166  -0.00019  -0.00412   0.10714   0.10302   0.52469
   D57       -1.83602   0.00082   0.00249   0.12975   0.13225  -1.70377
   D58        0.35981   0.00011  -0.00524   0.10769   0.10244   0.46226
   D59       -1.66727  -0.00039  -0.00421   0.10952   0.10532  -1.56196
   D60        2.35823   0.00061   0.00240   0.13213   0.13455   2.49278
   D61       -1.85404  -0.00009  -0.00213   0.09854   0.09639  -1.75764
   D62        2.40206  -0.00060  -0.00110   0.10037   0.09927   2.50133
   D63        0.14438   0.00041   0.00551   0.12298   0.12850   0.27287
   D64       -0.00319  -0.00022  -0.00214  -0.03188  -0.03404  -0.03723
   D65       -3.12074   0.00020  -0.00656  -0.01153  -0.01807  -3.13882
   D66        1.53996  -0.00155   0.00448  -0.11720  -0.11258   1.42738
   D67       -2.13591  -0.00003   0.01026  -0.04165  -0.03153  -2.16744
   D68       -2.66562  -0.00096   0.00817  -0.09808  -0.08966  -2.75527
   D69       -0.05830   0.00057   0.01394  -0.02253  -0.00861  -0.06691
   D70       -0.69139  -0.00060   0.00911  -0.09761  -0.08847  -0.77987
   D71        1.91593   0.00093   0.01488  -0.02205  -0.00743   1.90849
         Item               Value     Threshold  Converged?
 Maximum Force            0.014630     0.000450     NO 
 RMS     Force            0.002194     0.000300     NO 
 Maximum Displacement     0.854724     0.001800     NO 
 RMS     Displacement     0.155961     0.001200     NO 
 Predicted change in Energy=-9.517129D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:55:47 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.919007    2.459972   -0.695007
      2          6           0       -1.893997    1.474612   -0.156971
      3          1           0       -3.745801    1.964618   -1.198566
      4          1           0       -2.447191    3.106606   -1.425810
      5          1           0       -3.299637    3.091097    0.101367
      6          6           0       -2.476370    0.277898    0.568047
      7          8           0       -1.810765   -0.736073    0.697872
      8          8           0       -3.649639    0.342475    1.121957
      9          1           0       -4.113959    1.165785    0.949086
     10          7           0       -0.983580    0.905175   -1.158937
     11          1           0       -1.267046    1.944185    0.594797
     12          1           0       -1.508738    0.523931   -1.936848
     13          1           0       -0.407245    1.639167   -1.543621
     14          1           0        2.571559    1.503821   -1.042761
     15          6           0        2.678007    0.571023   -0.493216
     16          1           0        4.432409   -0.073203   -1.529517
     17          1           0        4.803658    0.954437   -0.173290
     18          6           0        4.147381    0.157326   -0.508824
     19          1           0        2.232321   -1.343878   -1.086790
     20          8           0        1.067088    0.453073    1.286430
     21          6           0        2.135362    0.869268    0.896531
     22          7           0        1.810223   -0.426308   -1.141928
     23          1           0        1.735294   -0.215338   -2.126494
     24          8           0        2.838820    1.648424    1.683867
     25          1           0        4.320867   -0.718521    0.108666
     26          1           0        3.669028    1.936696    1.301873
     27         29           0       -0.022877   -0.717066   -0.285605
     28         17           0        0.308556   -2.948982   -0.024305
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520217   0.000000
     3  H    1.087445   2.180414   0.000000
     4  H    1.083891   2.139949   1.744181   0.000000
     5  H    1.085085   2.157680   1.777033   1.749050   0.000000
     6  C    2.559820   1.515563   2.752708   3.460911   2.968105
     7  O    3.658280   2.371668   3.825516   4.436355   4.149673
     8  O    2.884264   2.449422   2.832918   3.946824   2.952800
     9  H    2.409538   2.499393   2.320794   3.490707   2.255787
    10  N    2.525569   1.468691   2.958691   2.657004   3.425016
    11  H    2.158379   1.085690   3.059541   2.612817   2.385435
    12  H    2.698014   2.054308   2.761356   2.795006   3.735234
    13  H    2.775394   2.039684   3.372082   2.515677   3.630429
    14  H    5.584037   4.552655   6.336059   5.282375   6.188652
    15  C    5.910618   4.672553   6.610971   5.793666   6.514332
    16  H    7.820274   6.656052   8.434771   7.579632   8.512174
    17  H    7.885327   6.717845   8.669770   7.666515   8.384757
    18  C    7.434425   6.193327   8.126769   7.281998   8.027292
    19  H    6.415523   5.082809   6.833490   6.466805   7.189108
    20  O    4.882897   3.448909   5.623511   5.171812   5.237540
    21  C    5.532628   4.208568   6.338557   5.603457   5.925202
    22  N    5.558414   4.278421   6.048896   5.539643   6.326815
    23  H    5.555983   4.461693   5.971236   5.386970   6.422337
    24  O    6.282532   5.081186   7.194834   6.303831   6.501250
    25  H    7.947608   6.595827   8.601117   7.924192   8.519702
    26  H    6.903879   5.769661   7.825130   6.798314   7.164924
    27  Cu   4.318419   2.884630   4.678150   4.668815   5.038751
    28  Cl   6.334333   4.943381   6.477666   6.799154   7.036860
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219845   0.000000
     8  O    1.299056   2.173608   0.000000
     9  H    1.901376   2.997478   0.960894   0.000000
    10  N    2.367355   2.612599   3.553446   3.782982   0.000000
    11  H    2.059051   2.736794   2.918925   2.972598   2.058028
    12  H    2.696543   2.936083   3.738004   3.940528   1.013056
    13  H    3.254761   3.554705   4.393158   4.491927   1.009400
    14  H    5.438674   5.220316   6.688650   6.984116   3.607061
    15  C    5.270654   4.824548   6.534533   6.968843   3.736584
    16  H    7.228712   6.661673   8.516021   8.984374   5.516112
    17  H    7.348884   6.882394   8.573821   8.990456   5.870780
    18  C    6.711800   6.144411   7.967889   8.449392   5.225772
    19  H    5.247896   4.461053   6.505367   7.121690   3.924980
    20  O    3.619786   3.168992   4.720890   5.240707   3.223268
    21  C    4.661082   4.264799   5.813309   6.256572   3.735511
    22  N    4.668490   4.073374   5.960394   6.480975   3.094911
    23  H    5.024136   4.563195   6.313565   6.751330   3.095803
    24  O    5.601307   5.317580   6.642390   7.008136   4.821276
    25  H    6.885224   6.159902   8.104409   8.683502   5.690375
    26  H    6.407497   6.126715   7.492449   7.829025   5.363430
    27  Cu   2.781781   2.040621   4.032030   4.669748   2.077818
    28  Cl   4.303423   3.148020   5.273985   6.118614   4.220371
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.912861   0.000000
    13  H    2.324892   1.616065   0.000000
    14  H    4.196476   4.290501   3.023649   0.000000
    15  C    4.316572   4.428897   3.429732   1.087862   0.000000
    16  H    6.408304   5.984958   5.133679   2.487308   2.137024
    17  H    6.198630   6.568244   5.431407   2.457656   2.183519
    18  C    5.807484   5.845112   4.900130   2.140410   1.526581
    19  H    5.087697   4.266947   4.009310   2.868172   2.053731
    20  O    2.854813   4.126672   3.404360   2.965238   2.403354
    21  C    3.580904   4.628905   3.607206   2.086572   1.521451
    22  N    4.255002   3.542649   3.056912   2.077226   1.472597
    23  H    4.591624   3.332601   2.892992   2.197572   2.043200
    24  O    4.258132   5.768477   4.577521   2.743509   2.434409
    25  H    6.208954   6.301755   5.535683   3.053632   2.173517
    26  H    4.986466   6.268531   4.980096   2.624715   2.463642
    27  Cu   3.066810   2.544496   2.698551   3.498103   2.999508
    28  Cl   5.177731   4.361365   4.885878   5.097635   4.269028
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741615   0.000000
    18  C    1.084527   1.085666   0.000000
    19  H    2.578955   3.567704   2.501022   0.000000
    20  O    4.419492   4.042784   3.577514   3.196712   0.000000
    21  C    3.471367   2.876035   2.555407   2.973379   1.210970
    22  N    2.674092   3.435895   2.490734   1.011504   2.687467
    23  H    2.766046   3.820765   2.928122   1.612955   3.541373
    24  O    3.978614   2.791279   2.956958   4.122894   2.173903
    25  H    1.764234   1.763909   1.085587   2.486405   3.653332
    26  H    3.555167   2.104358   2.583331   4.304881   2.995240
    27  Cu   4.670273   5.109010   4.266783   2.474006   2.242441
    28  Cl   5.248040   5.955235   4.961903   2.721415   3.723892
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.437119   0.000000
    23  H    3.236527   1.009700   0.000000
    24  O    1.312187   3.653442   4.382948   0.000000
    25  H    2.813937   2.820054   3.454609   3.206268   0.000000
    26  H    1.912023   3.874416   4.486009   0.958262   2.983087
    27  Cu   2.927780   2.044036   2.594565   4.202817   4.361601
    28  Cl   4.331765   3.141332   3.731968   5.518716   4.592524
                   26         27         28
    26  H    0.000000
    27  Cu   4.815880   0.000000
    28  Cl   6.076294   2.271469   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.83D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.311418   -1.997429    0.933245
      2          6           0       -2.175780   -1.202570    0.309077
      3          1           0       -4.056152   -1.358419    1.401834
      4          1           0       -2.915303   -2.641243    1.710043
      5          1           0       -3.786746   -2.633314    0.193567
      6          6           0       -2.608881   -0.000142   -0.505492
      7          8           0       -1.818030    0.902973   -0.722193
      8          8           0       -3.790604    0.048160   -1.042843
      9          1           0       -4.356033   -0.689923   -0.800272
     10          7           0       -1.179653   -0.681769    1.254356
     11          1           0       -1.630368   -1.809168   -0.407362
     12          1           0       -1.635326   -0.173896    2.003161
     13          1           0       -0.697946   -1.453116    1.692386
     14          1           0        2.262806   -1.754662    1.158089
     15          6           0        2.480913   -0.890620    0.534145
     16          1           0        4.324015   -0.405331    1.500759
     17          1           0        4.531140   -1.577070    0.229007
     18          6           0        3.992017   -0.675852    0.504368
     19          1           0        2.302625    1.107364    0.974693
     20          8           0        0.866510   -0.700669   -1.236090
     21          6           0        1.877750   -1.222975   -0.822523
     22          7           0        1.764416    0.261245    1.107191
     23          1           0        1.680810    0.140535    2.106157
     24          8           0        2.457532   -2.148408   -1.550026
     25          1           0        4.267789    0.117649   -0.183240
     26          1           0        3.249531   -2.513326   -1.152740
     27         29           0       -0.030117    0.724377    0.245074
     28         17           0        0.587549    2.864808   -0.198340
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6840400      0.3674112      0.2896962
 Leave Link  202 at Mon Jul 26 17:55:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.1853743550 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2177
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.85D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.98%
 GePol: Cavity surface area                          =    292.413 Ang**2
 GePol: Cavity volume                                =    304.201 Ang**3
 Leave Link  301 at Mon Jul 26 17:55:47 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.05D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:55:48 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:55:48 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950   -0.010020   -0.000322   -0.000462 Ang=  -1.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04763454725    
 Leave Link  401 at Mon Jul 26 17:55:50 2021, MaxMem=  4294967296 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14217987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2172.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   1932   1690.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2172.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-12 for   1546   1519.
 E= -2747.51110372674    
 DIIS: error= 1.09D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51110372674     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-01 BMatP= 4.56D-01
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.76D-02 MaxDP=7.17D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.45D-02    CP:  1.22D+00
 E= -2745.42874599591     Delta-E=        2.082357730837 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.84D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51110372674     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 6.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D+01 BMatP= 4.56D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.240D-01
 Coeff:      0.976D+00 0.240D-01
 Gap=     0.032 Goal=   None    Shift=    0.000
 Gap=     0.428 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=1.79D+01 DE= 2.08D+00 OVMax= 4.41D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.08D-03    CP:  1.07D+00 -4.40D-02
 E= -2747.57534881513     Delta-E=       -2.146602819224 Rises=F Damp=F
 DIIS: error= 3.79D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57534881513     IErMin= 3 ErrMin= 3.79D-03
 ErrMax= 3.79D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-02 BMatP= 4.56D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-01 0.402D-01 0.981D+00
 Coeff:     -0.211D-01 0.402D-01 0.981D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.01D-03 MaxDP=5.97D-01 DE=-2.15D+00 OVMax= 1.69D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.11D-03    CP:  1.04D+00 -4.02D-04  8.14D-01
 E= -2747.58174385649     Delta-E=       -0.006395041356 Rises=F Damp=F
 DIIS: error= 4.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58174385649     IErMin= 4 ErrMin= 4.05D-04
 ErrMax= 4.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.93D-04 BMatP= 4.39D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-01 0.988D-03 0.784D-01 0.931D+00
 Coeff:     -0.108D-01 0.988D-03 0.784D-01 0.931D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.28D-03 MaxDP=1.79D-01 DE=-6.40D-03 OVMax= 7.78D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.78D-04    CP:  1.03D+00  5.49D-03  7.71D-01  1.13D+00
 E= -2747.58197924788     Delta-E=       -0.000235391392 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58197924788     IErMin= 5 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-04 BMatP= 8.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-02-0.148D-02 0.142D-01 0.318D+00 0.674D+00
 Coeff:     -0.459D-02-0.148D-02 0.142D-01 0.318D+00 0.674D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.96D-04 MaxDP=8.18D-02 DE=-2.35D-04 OVMax= 1.71D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  1.03D+00  2.39D-03  7.89D-01  1.08D+00  8.27D-01
 E= -2747.58204679833     Delta-E=       -0.000067550455 Rises=F Damp=F
 DIIS: error= 9.62D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58204679833     IErMin= 6 ErrMin= 9.62D-05
 ErrMax= 9.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-05 BMatP= 3.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02-0.733D-03 0.864D-02-0.114D-01 0.245D+00 0.760D+00
 Coeff:     -0.146D-02-0.733D-03 0.864D-02-0.114D-01 0.245D+00 0.760D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.66D-04 MaxDP=6.87D-02 DE=-6.76D-05 OVMax= 1.16D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.45D-05    CP:  1.04D+00 -2.75D-04  8.06D-01  1.02D+00  7.26D-01
                    CP:  1.44D+00
 E= -2747.58206312129     Delta-E=       -0.000016322955 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58206312129     IErMin= 7 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-05 BMatP= 6.18D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.576D-04-0.933D-04 0.276D-02-0.582D-01-0.208D-01 0.329D+00
 Coeff-Com:  0.748D+00
 Coeff:     -0.576D-04-0.933D-04 0.276D-02-0.582D-01-0.208D-01 0.329D+00
 Coeff:      0.748D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=2.25D-02 DE=-1.63D-05 OVMax= 1.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.04D+00 -1.07D-03  8.12D-01  9.94D-01  7.11D-01
                    CP:  1.63D+00  1.27D+00
 E= -2747.58206955873     Delta-E=       -0.000006437444 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58206955873     IErMin= 8 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-06 BMatP= 1.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03 0.421D-04-0.157D-02-0.373D-02-0.357D-01-0.460D-01
 Coeff-Com:  0.170D+00 0.916D+00
 Coeff:      0.155D-03 0.421D-04-0.157D-02-0.373D-02-0.357D-01-0.460D-01
 Coeff:      0.170D+00 0.916D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.55D-05 MaxDP=6.87D-03 DE=-6.44D-06 OVMax= 1.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  1.04D+00 -1.09D-03  8.13D-01  9.91D-01  7.18D-01
                    CP:  1.73D+00  1.44D+00  1.48D+00
 E= -2747.58207349413     Delta-E=       -0.000003935400 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58207349413     IErMin= 9 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-06 BMatP= 2.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04 0.444D-04 0.688D-03 0.999D-02-0.259D-02-0.926D-01
 Coeff-Com: -0.199D+00 0.226D-01 0.126D+01
 Coeff:      0.366D-04 0.444D-04 0.688D-03 0.999D-02-0.259D-02-0.926D-01
 Coeff:     -0.199D+00 0.226D-01 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.72D-02 DE=-3.94D-06 OVMax= 1.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.04D+00 -1.59D-03  8.16D-01  9.78D-01  7.02D-01
                    CP:  1.87D+00  1.63D+00  1.92D+00  2.02D+00
 E= -2747.58207791776     Delta-E=       -0.000004423630 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58207791776     IErMin=10 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-06 BMatP= 1.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-03-0.390D-04 0.149D-02 0.453D-02 0.306D-01 0.222D-01
 Coeff-Com: -0.205D+00-0.880D+00 0.380D+00 0.165D+01
 Coeff:     -0.100D-03-0.390D-04 0.149D-02 0.453D-02 0.306D-01 0.222D-01
 Coeff:     -0.205D+00-0.880D+00 0.380D+00 0.165D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.08D-02 DE=-4.42D-06 OVMax= 2.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.04D+00 -2.12D-03  8.21D-01  9.65D-01  6.84D-01
                    CP:  2.03D+00  1.86D+00  2.53D+00  3.00D+00  3.00D+00
 E= -2747.58208391758     Delta-E=       -0.000005999820 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58208391758     IErMin=11 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-07 BMatP= 1.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-04-0.356D-04-0.150D-02-0.436D-02 0.175D-01 0.102D+00
 Coeff-Com:  0.125D+00-0.345D+00-0.927D+00 0.445D+00 0.159D+01
 Coeff:     -0.602D-04-0.356D-04-0.150D-02-0.436D-02 0.175D-01 0.102D+00
 Coeff:      0.125D+00-0.345D+00-0.927D+00 0.445D+00 0.159D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-04 MaxDP=1.47D-02 DE=-6.00D-06 OVMax= 2.82D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.88D-05    CP:  1.04D+00 -2.53D-03  8.24D-01  9.61D-01  6.66D-01
                    CP:  2.14D+00  1.96D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58208811005     Delta-E=       -0.000004192469 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58208811005     IErMin=12 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-07 BMatP= 7.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-04 0.447D-05-0.249D-02-0.208D-02-0.571D-02 0.382D-01
 Coeff-Com:  0.167D+00 0.289D+00-0.543D+00-0.683D+00 0.583D+00 0.116D+01
 Coeff:      0.372D-04 0.447D-05-0.249D-02-0.208D-02-0.571D-02 0.382D-01
 Coeff:      0.167D+00 0.289D+00-0.543D+00-0.683D+00 0.583D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.16D-05 MaxDP=8.18D-03 DE=-4.19D-06 OVMax= 1.70D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.68D-05    CP:  1.04D+00 -2.71D-03  8.25D-01  9.63D-01  6.49D-01
                    CP:  2.17D+00  1.95D+00  2.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00
 E= -2747.58208918073     Delta-E=       -0.000001070684 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58208918073     IErMin=13 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-08 BMatP= 2.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-04 0.815D-05-0.926D-03-0.297D-03-0.424D-02 0.132D-02
 Coeff-Com:  0.440D-01 0.149D+00-0.440D-01-0.346D+00-0.630D-01 0.513D+00
 Coeff-Com:  0.751D+00
 Coeff:      0.335D-04 0.815D-05-0.926D-03-0.297D-03-0.424D-02 0.132D-02
 Coeff:      0.440D-01 0.149D+00-0.440D-01-0.346D+00-0.630D-01 0.513D+00
 Coeff:      0.751D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=2.87D-03 DE=-1.07D-06 OVMax= 4.04D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  1.04D+00 -2.77D-03  8.26D-01  9.64D-01  6.44D-01
                    CP:  2.18D+00  1.94D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  1.31D+00
 E= -2747.58208926790     Delta-E=       -0.000000087161 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58208926790     IErMin=14 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-08 BMatP= 5.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-05 0.495D-06 0.221D-03 0.543D-03 0.496D-03-0.781D-02
 Coeff-Com: -0.272D-01-0.339D-01 0.120D+00 0.711D-01-0.162D+00-0.140D+00
 Coeff-Com:  0.234D+00 0.944D+00
 Coeff:      0.542D-05 0.495D-06 0.221D-03 0.543D-03 0.496D-03-0.781D-02
 Coeff:     -0.272D-01-0.339D-01 0.120D+00 0.711D-01-0.162D+00-0.140D+00
 Coeff:      0.234D+00 0.944D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=9.56D-04 DE=-8.72D-08 OVMax= 1.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.04D+00 -2.77D-03  8.25D-01  9.65D-01  6.43D-01
                    CP:  2.18D+00  1.93D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.11D+00  1.47D+00  1.82D+00
 E= -2747.58208928571     Delta-E=       -0.000000017818 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58208928571     IErMin=15 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-05-0.778D-06 0.324D-03 0.129D-03 0.109D-02-0.280D-02
 Coeff-Com: -0.198D-01-0.490D-01 0.529D-01 0.108D+00-0.407D-01-0.171D+00
 Coeff-Com: -0.888D-01 0.332D+00 0.877D+00
 Coeff:     -0.570D-05-0.778D-06 0.324D-03 0.129D-03 0.109D-02-0.280D-02
 Coeff:     -0.198D-01-0.490D-01 0.529D-01 0.108D+00-0.407D-01-0.171D+00
 Coeff:     -0.888D-01 0.332D+00 0.877D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=4.84D-04 DE=-1.78D-08 OVMax= 4.76D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.76D-07    CP:  1.04D+00 -2.78D-03  8.26D-01  9.66D-01  6.42D-01
                    CP:  2.18D+00  1.92D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.52D+00  2.15D+00  1.38D+00
 E= -2747.58208929322     Delta-E=       -0.000000007505 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58208929322     IErMin=16 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-09 BMatP= 4.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-05-0.427D-06-0.414D-04-0.186D-03-0.191D-03 0.225D-02
 Coeff-Com:  0.784D-02 0.996D-02-0.373D-01-0.215D-01 0.540D-01 0.395D-01
 Coeff-Com: -0.786D-01-0.301D+00 0.414D-01 0.128D+01
 Coeff:     -0.230D-05-0.427D-06-0.414D-04-0.186D-03-0.191D-03 0.225D-02
 Coeff:      0.784D-02 0.996D-02-0.373D-01-0.215D-01 0.540D-01 0.395D-01
 Coeff:     -0.786D-01-0.301D+00 0.414D-01 0.128D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.01D-04 DE=-7.51D-09 OVMax= 4.72D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.69D-07    CP:  1.04D+00 -2.79D-03  8.26D-01  9.66D-01  6.42D-01
                    CP:  2.18D+00  1.93D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.54D+00  2.21D+00  1.60D+00
                    CP:  2.28D+00
 E= -2747.58208930005     Delta-E=       -0.000000006830 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58208930005     IErMin=17 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-09 BMatP= 2.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-05 0.101D-07-0.235D-03-0.627D-04-0.729D-03 0.234D-02
 Coeff-Com:  0.150D-01 0.362D-01-0.405D-01-0.799D-01 0.357D-01 0.124D+00
 Coeff-Com:  0.444D-01-0.287D+00-0.617D+00 0.206D+00 0.156D+01
 Coeff:      0.264D-05 0.101D-07-0.235D-03-0.627D-04-0.729D-03 0.234D-02
 Coeff:      0.150D-01 0.362D-01-0.405D-01-0.799D-01 0.357D-01 0.124D+00
 Coeff:      0.444D-01-0.287D+00-0.617D+00 0.206D+00 0.156D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.09D-04 DE=-6.83D-09 OVMax= 6.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.34D-07    CP:  1.04D+00 -2.80D-03  8.26D-01  9.66D-01  6.42D-01
                    CP:  2.18D+00  1.93D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.56D+00  2.19D+00  1.78D+00
                    CP:  3.00D+00  2.68D+00
 E= -2747.58208930745     Delta-E=       -0.000000007401 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58208930745     IErMin=18 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-10 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05 0.494D-06-0.320D-04 0.149D-03-0.919D-04-0.130D-02
 Coeff-Com: -0.220D-02 0.228D-02 0.190D-01-0.605D-02-0.323D-01 0.255D-02
 Coeff-Com:  0.695D-01 0.165D+00-0.184D+00-0.989D+00 0.442D+00 0.151D+01
 Coeff:      0.241D-05 0.494D-06-0.320D-04 0.149D-03-0.919D-04-0.130D-02
 Coeff:     -0.220D-02 0.228D-02 0.190D-01-0.605D-02-0.323D-01 0.255D-02
 Coeff:      0.695D-01 0.165D+00-0.184D+00-0.989D+00 0.442D+00 0.151D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.39D-04 DE=-7.40D-09 OVMax= 7.65D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.33D-07    CP:  1.04D+00 -2.80D-03  8.26D-01  9.66D-01  6.42D-01
                    CP:  2.19D+00  1.93D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.57D+00  2.06D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.70D+00
 E= -2747.58208931245     Delta-E=       -0.000000004995 Rises=F Damp=F
 DIIS: error= 6.73D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58208931245     IErMin=19 ErrMin= 6.73D-07
 ErrMax= 6.73D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-10 BMatP= 8.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05-0.256D-06 0.115D-03-0.223D-04 0.348D-03-0.864D-03
 Coeff-Com: -0.688D-02-0.181D-01 0.177D-01 0.381D-01-0.137D-01-0.575D-01
 Coeff-Com: -0.242D-01 0.128D+00 0.300D+00-0.513D-01-0.762D+00-0.794D-01
 Coeff-Com:  0.153D+01
 Coeff:     -0.113D-05-0.256D-06 0.115D-03-0.223D-04 0.348D-03-0.864D-03
 Coeff:     -0.688D-02-0.181D-01 0.177D-01 0.381D-01-0.137D-01-0.575D-01
 Coeff:     -0.242D-01 0.128D+00 0.300D+00-0.513D-01-0.762D+00-0.794D-01
 Coeff:      0.153D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=2.65D-04 DE=-4.99D-09 OVMax= 4.68D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  1.04D+00 -2.81D-03  8.26D-01  9.65D-01  6.42D-01
                    CP:  2.19D+00  1.93D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  1.57D+00  1.96D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00
 E= -2747.58208931391     Delta-E=       -0.000000001460 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931391     IErMin=20 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.23D-11 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-06-0.163D-07-0.231D-05-0.471D-04 0.209D-04 0.590D-03
 Coeff-Com:  0.129D-02 0.262D-04-0.693D-02-0.965D-03 0.109D-01 0.362D-02
 Coeff-Com: -0.163D-01-0.619D-01 0.263D-01 0.307D+00-0.898D-01-0.440D+00
 Coeff-Com: -0.501D-01 0.132D+01
 Coeff:     -0.488D-06-0.163D-07-0.231D-05-0.471D-04 0.209D-04 0.590D-03
 Coeff:      0.129D-02 0.262D-04-0.693D-02-0.965D-03 0.109D-01 0.362D-02
 Coeff:     -0.163D-01-0.619D-01 0.263D-01 0.307D+00-0.898D-01-0.440D+00
 Coeff:     -0.501D-01 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.86D-07 MaxDP=3.23D-05 DE=-1.46D-09 OVMax= 1.56D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58208931396     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931396     IErMin=20 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-11 BMatP= 7.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-06-0.354D-04 0.114D-04-0.705D-04 0.386D-03 0.219D-02
 Coeff-Com:  0.498D-02-0.663D-02-0.106D-01 0.668D-02 0.166D-01 0.107D-02
 Coeff-Com: -0.549D-01-0.786D-01 0.111D+00 0.195D+00-0.111D+00-0.469D+00
 Coeff-Com:  0.385D+00 0.101D+01
 Coeff:      0.123D-06-0.354D-04 0.114D-04-0.705D-04 0.386D-03 0.219D-02
 Coeff:      0.498D-02-0.663D-02-0.106D-01 0.668D-02 0.166D-01 0.107D-02
 Coeff:     -0.549D-01-0.786D-01 0.111D+00 0.195D+00-0.111D+00-0.469D+00
 Coeff:      0.385D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=3.71D-05 DE=-5.55D-11 OVMax= 5.29D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.00D+00
 E= -2747.58208931404     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 7.03D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931404     IErMin=20 ErrMin= 7.03D-08
 ErrMax= 7.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D-12 BMatP= 2.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-05 0.978D-05-0.980D-05-0.431D-04 0.811D-04 0.696D-03
 Coeff-Com:  0.300D-03-0.136D-02-0.117D-02 0.195D-02 0.351D-02 0.506D-02
 Coeff-Com: -0.200D-01-0.526D-01 0.572D-01 0.858D-01-0.830D-01-0.254D+00
 Coeff-Com:  0.230D+00 0.103D+01
 Coeff:     -0.492D-05 0.978D-05-0.980D-05-0.431D-04 0.811D-04 0.696D-03
 Coeff:      0.300D-03-0.136D-02-0.117D-02 0.195D-02 0.351D-02 0.506D-02
 Coeff:     -0.200D-01-0.526D-01 0.572D-01 0.858D-01-0.830D-01-0.254D+00
 Coeff:      0.230D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=2.32D-05 DE=-7.82D-11 OVMax= 2.72D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.63D-08    CP:  1.00D+00  1.30D+00
 E= -2747.58208931409     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 6.44D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931409     IErMin=20 ErrMin= 6.44D-08
 ErrMax= 6.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-12 BMatP= 8.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05-0.933D-05-0.470D-04-0.808D-04-0.881D-05 0.452D-03
 Coeff-Com:  0.675D-04-0.803D-03-0.426D-03 0.196D-02 0.761D-02 0.317D-02
 Coeff-Com: -0.335D-01-0.141D-01 0.449D-01 0.746D-01-0.137D+00-0.227D+00
 Coeff-Com:  0.168D+00 0.111D+01
 Coeff:     -0.179D-05-0.933D-05-0.470D-04-0.808D-04-0.881D-05 0.452D-03
 Coeff:      0.675D-04-0.803D-03-0.426D-03 0.196D-02 0.761D-02 0.317D-02
 Coeff:     -0.335D-01-0.141D-01 0.449D-01 0.746D-01-0.137D+00-0.227D+00
 Coeff:      0.168D+00 0.111D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=3.24D-06 DE=-5.09D-11 OVMax= 2.37D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  1.38D+00  9.46D-01
 E= -2747.58208931413     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 5.51D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931413     IErMin=20 ErrMin= 5.51D-08
 ErrMax= 5.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-12 BMatP= 4.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-06 0.238D-04 0.526D-04-0.225D-04-0.463D-03 0.484D-04
 Coeff-Com:  0.835D-03-0.161D-04-0.111D-02-0.490D-02 0.556D-02 0.293D-01
 Coeff-Com: -0.202D-01-0.462D-01 0.288D-01 0.144D+00-0.106D+00-0.582D+00
 Coeff-Com:  0.216D-01 0.153D+01
 Coeff:      0.255D-06 0.238D-04 0.526D-04-0.225D-04-0.463D-03 0.484D-04
 Coeff:      0.835D-03-0.161D-04-0.111D-02-0.490D-02 0.556D-02 0.293D-01
 Coeff:     -0.202D-01-0.462D-01 0.288D-01 0.144D+00-0.106D+00-0.582D+00
 Coeff:      0.216D-01 0.153D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=3.03D-06 DE=-3.73D-11 OVMax= 3.09D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.36D+00  9.94D-01  2.18D+00
 E= -2747.58208931405     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 4.23D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58208931413     IErMin=20 ErrMin= 4.23D-08
 ErrMax= 4.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-12 BMatP= 3.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-04 0.936D-04 0.110D-03-0.434D-03-0.166D-03 0.710D-03
 Coeff-Com:  0.351D-03-0.168D-02-0.658D-02-0.220D-02 0.304D-01 0.911D-02
 Coeff-Com: -0.413D-01-0.569D-01 0.127D+00 0.170D+00-0.205D+00-0.881D+00
 Coeff-Com:  0.161D+00 0.170D+01
 Coeff:      0.408D-04 0.936D-04 0.110D-03-0.434D-03-0.166D-03 0.710D-03
 Coeff:      0.351D-03-0.168D-02-0.658D-02-0.220D-02 0.304D-01 0.911D-02
 Coeff:     -0.413D-01-0.569D-01 0.127D+00 0.170D+00-0.205D+00-0.881D+00
 Coeff:      0.161D+00 0.170D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.82D-08 MaxDP=9.19D-06 DE= 7.55D-11 OVMax= 4.01D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.33D+00  1.39D+00  3.00D+00  2.34D+00
 E= -2747.58208931413     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.54D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58208931413     IErMin=20 ErrMin= 2.54D-08
 ErrMax= 2.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-13 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-05 0.365D-04 0.182D-03-0.156D-03-0.336D-03 0.287D-03
 Coeff-Com:  0.505D-03 0.188D-02-0.501D-02-0.145D-01 0.174D-01 0.242D-01
 Coeff-Com: -0.334D-01-0.750D-01 0.114D+00 0.374D+00-0.199D+00-0.106D+01
 Coeff-Com:  0.347D+00 0.151D+01
 Coeff:     -0.599D-05 0.365D-04 0.182D-03-0.156D-03-0.336D-03 0.287D-03
 Coeff:      0.505D-03 0.188D-02-0.501D-02-0.145D-01 0.174D-01 0.242D-01
 Coeff:     -0.334D-01-0.750D-01 0.114D+00 0.374D+00-0.199D+00-0.106D+01
 Coeff:      0.347D+00 0.151D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=3.42D-06 DE=-8.28D-11 OVMax= 3.65D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  1.31D+00  1.60D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.58208931411     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 9.27D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58208931413     IErMin=20 ErrMin= 9.27D-09
 ErrMax= 9.27D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-13 BMatP= 7.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.107D-03-0.497D-04-0.240D-03 0.684D-04 0.595D-03
 Coeff-Com:  0.245D-02-0.116D-02-0.147D-01 0.364D-02 0.223D-01 0.572D-02
 Coeff-Com: -0.731D-01-0.106D-01 0.229D+00 0.225D+00-0.519D+00-0.460D+00
 Coeff-Com:  0.667D+00 0.923D+00
 Coeff:     -0.133D-04 0.107D-03-0.497D-04-0.240D-03 0.684D-04 0.595D-03
 Coeff:      0.245D-02-0.116D-02-0.147D-01 0.364D-02 0.223D-01 0.572D-02
 Coeff:     -0.731D-01-0.106D-01 0.229D+00 0.225D+00-0.519D+00-0.460D+00
 Coeff:      0.667D+00 0.923D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.22D-06 DE= 2.64D-11 OVMax= 1.53D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.76D-09    CP:  1.00D+00  1.32D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.39D+00
 E= -2747.58208931409     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 2.04D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58208931413     IErMin=20 ErrMin= 2.04D-09
 ErrMax= 2.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-14 BMatP= 2.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-04 0.149D-04 0.443D-04-0.428D-04-0.579D-04-0.192D-03
 Coeff-Com:  0.792D-03 0.164D-02-0.279D-02-0.279D-02 0.632D-02 0.720D-02
 Coeff-Com: -0.195D-01-0.461D-01 0.493D-01 0.145D+00-0.969D-01-0.211D+00
 Coeff-Com:  0.675D-01 0.110D+01
 Coeff:     -0.255D-04 0.149D-04 0.443D-04-0.428D-04-0.579D-04-0.192D-03
 Coeff:      0.792D-03 0.164D-02-0.279D-02-0.279D-02 0.632D-02 0.720D-02
 Coeff:     -0.195D-01-0.461D-01 0.493D-01 0.145D+00-0.969D-01-0.211D+00
 Coeff:      0.675D-01 0.110D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.58D-06 DE= 1.36D-11 OVMax= 3.07D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.33D-09    CP:  1.00D+00  1.35D+00  1.68D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.35D+00  1.29D+00
 E= -2747.58208931411     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.11D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58208931413     IErMin=20 ErrMin= 1.11D-09
 ErrMax= 1.11D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-15 BMatP= 1.86D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.74D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.74D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.78D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.84D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.84D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.185D-03 0.605D-03-0.798D-03-0.130D-02 0.150D-02 0.511D-02
 Coeff-Com: -0.438D-02-0.252D-01-0.629D-02 0.724D-01 0.197D-01-0.108D+00
 Coeff-Com: -0.722D-01 0.255D+00 0.864D+00
 Coeff:      0.185D-03 0.605D-03-0.798D-03-0.130D-02 0.150D-02 0.511D-02
 Coeff:     -0.438D-02-0.252D-01-0.629D-02 0.724D-01 0.197D-01-0.108D+00
 Coeff:     -0.722D-01 0.255D+00 0.864D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-09 MaxDP=2.58D-07 DE=-1.18D-11 OVMax= 5.60D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58208931     A.U. after   29 cycles
            NFock= 29  Conv=0.18D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739167689837D+03 PE=-9.643240410483D+03 EE= 2.588305256977D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:00:09 2021, MaxMem=  4294967296 cpu:      4118.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11120344D+03


 **** Warning!!: The largest beta MO coefficient is  0.10901269D+03

 Leave Link  801 at Mon Jul 26 18:00:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:00:10 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:00:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:04:36 2021, MaxMem=  4294967296 cpu:      4245.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.24D+00 5.77D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-03 5.62D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-05 5.23D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-07 4.18D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-09 4.81D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 4.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-13 2.96D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-15 2.66D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.66D-15 3.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:22:00 2021, MaxMem=  4294967296 cpu:     16695.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jul 26 18:22:10 2021, MaxMem=  4294967296 cpu:       144.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:22:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:25:45 2021, MaxMem=  4294967296 cpu:      3450.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.77746702D-03-6.09300093D+00 4.08594117D+00
 Polarizability= 1.69903494D+02 3.72456474D+00 1.61290072D+02
                 5.31263904D+00-4.00726789D+00 1.33819075D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000567041   -0.000061942   -0.002447114
      2        6          -0.003689415   -0.005168903   -0.002459462
      3        1           0.000692361   -0.000424438    0.000396358
      4        1           0.000751742    0.001731685    0.001362950
      5        1          -0.001339200    0.000157927   -0.000218830
      6        6           0.002484178    0.003539599    0.005709174
      7        8           0.000080144   -0.002384169   -0.002286691
      8        8          -0.001305538   -0.000471023    0.000250079
      9        1           0.000615322   -0.000687693    0.000394772
     10        7           0.000117007   -0.000943224    0.000156971
     11        1           0.000354832    0.003968572    0.000411085
     12        1          -0.000137861    0.002076411   -0.001068329
     13        1           0.001050143   -0.000972571    0.000238007
     14        1           0.000138270    0.000159018    0.000168233
     15        6          -0.000694927    0.000912100   -0.000672187
     16        1           0.000042341   -0.000083349    0.000120468
     17        1          -0.000620180   -0.000002980    0.000363313
     18        6           0.000029643    0.000152717   -0.000260679
     19        1           0.000197849    0.000112943    0.000396043
     20        8          -0.000228766   -0.000321844   -0.000653553
     21        6           0.000157993   -0.000506777    0.000250964
     22        7           0.000518746   -0.000166614    0.000499544
     23        1           0.000285173   -0.000419577   -0.000212428
     24        8           0.000191352   -0.000144110    0.000255055
     25        1          -0.000411081   -0.000169917    0.000135508
     26        1           0.000745700    0.000195876   -0.000321211
     27       29          -0.000684570   -0.000292816   -0.000851342
     28       17           0.000091703    0.000215097    0.000343304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005709174 RMS     0.001369312
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 18:25:45 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002211285 RMS     0.000710616
 Search for a local minimum.
 Step number   6 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71062D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.21D-03 DEPred=-9.52D-03 R= 8.62D-01
 TightC=F SS=  1.41D+00  RLast= 1.44D+00 DXNew= 2.4000D+00 4.3172D+00
 Trust test= 8.62D-01 RLast= 1.44D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00775   0.00148   0.00184   0.00280   0.00298
     Eigenvalues ---    0.00337   0.00539   0.00661   0.01159   0.01215
     Eigenvalues ---    0.01351   0.01869   0.02034   0.02489   0.03089
     Eigenvalues ---    0.03387   0.03697   0.03818   0.03892   0.04064
     Eigenvalues ---    0.04496   0.04676   0.04774   0.04855   0.04880
     Eigenvalues ---    0.04907   0.05207   0.05598   0.05728   0.06084
     Eigenvalues ---    0.06172   0.07169   0.07218   0.07620   0.08624
     Eigenvalues ---    0.09664   0.11544   0.12432   0.13164   0.13276
     Eigenvalues ---    0.13728   0.14419   0.15430   0.16080   0.16957
     Eigenvalues ---    0.17265   0.18137   0.18248   0.20070   0.21199
     Eigenvalues ---    0.24527   0.24754   0.26092   0.29860   0.30774
     Eigenvalues ---    0.31759   0.34083   0.34312   0.35824   0.35906
     Eigenvalues ---    0.36043   0.36212   0.36216   0.36248   0.36594
     Eigenvalues ---    0.36899   0.36948   0.46808   0.47123   0.47826
     Eigenvalues ---    0.48026   0.49897   0.51811   0.55574   0.56519
     Eigenvalues ---    0.82328   0.85212   0.92367
 Eigenvalue     1 is  -7.75D-03 should be greater than     0.000000 Eigenvector:
                          D66       D68       D70       A48       D60
   1                   -0.37941  -0.29410  -0.25839  -0.24957   0.24678
                          D63       D57       A51       D30       A49
   1                    0.24209   0.23893  -0.23765  -0.23510   0.23178
 RFO step:  Lambda=-8.25125091D-03 EMin=-7.75498263D-03
 I=     1 Eig=   -7.75D-03 Dot1= -1.08D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.08D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  5.48D-04.
 Quintic linear search produced a step of  0.41507.
 Iteration  1 RMS(Cart)=  0.24537705 RMS(Int)=  0.01234722
 Iteration  2 RMS(Cart)=  0.02140848 RMS(Int)=  0.00096743
 Iteration  3 RMS(Cart)=  0.00020330 RMS(Int)=  0.00095569
 Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00095569
 ITry= 1 IFail=0 DXMaxC= 9.62D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87279   0.00078  -0.00208  -0.00006  -0.00214   2.87065
    R2        2.05497  -0.00053  -0.00136  -0.00090  -0.00227   2.05271
    R3        2.04826   0.00045  -0.00098  -0.00018  -0.00115   2.04710
    R4        2.05051   0.00041   0.00466  -0.00066   0.00401   2.05452
    R5        2.86400   0.00135   0.00356  -0.00359   0.00019   2.86419
    R6        2.77542   0.00165   0.00484   0.00186   0.00746   2.78288
    R7        2.05166   0.00221   0.01191  -0.00045   0.01146   2.06311
    R8        2.30517   0.00135   0.00280  -0.00062   0.00176   2.30693
    R9        2.45486   0.00084   0.00526  -0.00041   0.00485   2.45971
   R10        3.85622  -0.00050  -0.00306  -0.02907  -0.03279   3.82342
   R11        1.81583  -0.00095   0.00027  -0.00016   0.00012   1.81594
   R12        1.91440   0.00011  -0.00040  -0.00012  -0.00052   1.91388
   R13        1.90749  -0.00019   0.00024   0.00087   0.00111   1.90860
   R14        3.92651   0.00048  -0.01291   0.06731   0.05460   3.98110
   R15        2.05576   0.00003  -0.00045  -0.00377  -0.00423   2.05154
   R16        2.88482  -0.00089   0.00140  -0.00087   0.00053   2.88535
   R17        2.87513  -0.00087   0.00207  -0.00049   0.00158   2.87670
   R18        2.78281  -0.00059   0.00081   0.00264   0.00345   2.78626
   R19        2.04946  -0.00009   0.00009   0.00040   0.00049   2.04995
   R20        2.05161  -0.00027   0.00080  -0.00047   0.00034   2.05195
   R21        2.05146   0.00016  -0.00051   0.00087   0.00036   2.05182
   R22        1.91147   0.00000   0.00001   0.00040   0.00041   1.91188
   R23        2.28840   0.00011  -0.00043   0.00130   0.00087   2.28927
   R24        2.47967   0.00048  -0.00019   0.00125   0.00106   2.48073
   R25        1.90806   0.00011  -0.00007  -0.00075  -0.00082   1.90723
   R26        3.86267   0.00020   0.00578   0.00561   0.01139   3.87406
   R27        1.81085   0.00082  -0.00081  -0.00004  -0.00085   1.81000
   R28        4.29245  -0.00016  -0.00391   0.04906   0.04516   4.33761
    A1        1.96197  -0.00118  -0.01640  -0.00430  -0.02071   1.94126
    A2        1.90902   0.00005  -0.00200   0.00090  -0.00109   1.90794
    A3        1.93239   0.00138   0.00206   0.00238   0.00443   1.93681
    A4        1.86555   0.00104   0.01739   0.00095   0.01837   1.88392
    A5        1.91569  -0.00037   0.00663   0.00046   0.00706   1.92275
    A6        1.87606  -0.00093  -0.00688  -0.00028  -0.00716   1.86890
    A7        2.00648   0.00191  -0.02717  -0.00978  -0.04065   1.96582
    A8        2.01287  -0.00123  -0.01983  -0.00533  -0.02953   1.98334
    A9        1.93273  -0.00093   0.01392   0.00256   0.01859   1.95132
   A10        1.83217  -0.00009  -0.01282   0.00613  -0.00959   1.82258
   A11        1.80510  -0.00044   0.02468   0.00817   0.03347   1.83857
   A12        1.85680   0.00085   0.03447   0.00025   0.03520   1.89199
   A13        2.09162  -0.00028   0.01161  -0.00102   0.01145   2.10307
   A14        2.10805   0.00160  -0.00725   0.00311  -0.00527   2.10279
   A15        2.08146  -0.00124  -0.00196  -0.00149  -0.00457   2.07688
   A16        2.00318   0.00049  -0.00418   0.02357   0.02025   2.02343
   A17        1.98483  -0.00008   0.00125   0.00178   0.00303   1.98787
   A18        1.92670  -0.00056  -0.01203  -0.00896  -0.02186   1.90484
   A19        1.90922   0.00059   0.00651  -0.02710  -0.02318   1.88604
   A20        1.87819   0.00028   0.01338  -0.00413   0.01110   1.88929
   A21        1.85146  -0.00034  -0.00391  -0.01228  -0.01579   1.83567
   A22        1.84275   0.00064   0.01432  -0.03950  -0.02542   1.81734
   A23        2.05320  -0.00066  -0.01933   0.08814   0.06827   2.12147
   A24        1.89799   0.00013  -0.00039  -0.00294  -0.00336   1.89463
   A25        1.83221   0.00025   0.00059  -0.00269  -0.00207   1.83014
   A26        1.87604   0.00042   0.00030   0.01156   0.01185   1.88790
   A27        1.98861  -0.00065   0.00543   0.00268   0.00808   1.99668
   A28        1.95969  -0.00004  -0.00111   0.00138   0.00029   1.95998
   A29        1.90178  -0.00003  -0.00487  -0.00948  -0.01432   1.88746
   A30        1.89673   0.00042  -0.00158  -0.00038  -0.00196   1.89477
   A31        1.96028  -0.00067   0.00312  -0.00333  -0.00022   1.96006
   A32        1.94619  -0.00059   0.00178   0.00237   0.00415   1.95034
   A33        1.86300   0.00033  -0.00312   0.00136  -0.00175   1.86125
   A34        1.89846   0.00011  -0.00128   0.00191   0.00063   1.89909
   A35        1.89649   0.00046   0.00075  -0.00181  -0.00109   1.89540
   A36        2.14285  -0.00060  -0.00234  -0.00088  -0.00324   2.13962
   A37        2.06380  -0.00054   0.00192   0.00379   0.00569   2.06949
   A38        2.07580   0.00115   0.00023  -0.00285  -0.00264   2.07316
   A39        1.92244  -0.00028   0.00262  -0.01507  -0.01209   1.91035
   A40        1.90898   0.00054  -0.00270   0.01175   0.00775   1.91673
   A41        2.02669  -0.00085   0.00077   0.03293   0.03286   2.05955
   A42        1.84799  -0.00012  -0.00094   0.00361   0.00307   1.85106
   A43        1.79503   0.00030   0.00856  -0.07213  -0.06318   1.73185
   A44        1.95161   0.00042  -0.00739   0.03065   0.02213   1.97374
   A45        1.98657  -0.00002  -0.00101   0.00226   0.00125   1.98782
   A46        1.37428   0.00036  -0.00069  -0.00715  -0.00941   1.36487
   A47        1.63409  -0.00018   0.00716  -0.04940  -0.04371   1.59038
   A48        1.69865   0.00092  -0.00724   0.14974   0.14531   1.84396
   A49        2.65293   0.00022   0.03383  -0.13907  -0.10517   2.54776
   A50        1.62794  -0.00072  -0.00022  -0.06968  -0.06518   1.56276
   A51        3.07293   0.00128  -0.00793   0.14259   0.13591   3.20884
   A52        3.00792  -0.00059  -0.00565   0.00411  -0.00074   3.00718
    D1       -0.78776  -0.00051  -0.13466   0.01423  -0.12217  -0.90993
    D2        1.34836  -0.00005  -0.20162   0.00989  -0.19013   1.15823
    D3       -2.82541  -0.00053  -0.15934   0.00836  -0.15088  -2.97629
    D4       -2.85713  -0.00110  -0.14486   0.01514  -0.13145  -2.98858
    D5       -0.72102  -0.00065  -0.21183   0.01080  -0.19940  -0.92042
    D6        1.38840  -0.00113  -0.16955   0.00926  -0.16016   1.22824
    D7        1.36182  -0.00083  -0.13641   0.01349  -0.12465   1.23717
    D8       -2.78525  -0.00037  -0.20337   0.00915  -0.19260  -2.97785
    D9       -0.67584  -0.00085  -0.16109   0.00761  -0.15336  -0.82919
   D10        2.77579  -0.00165  -0.08206  -0.02027  -0.10134   2.67445
   D11       -0.43520  -0.00038  -0.05485  -0.01022  -0.06424  -0.49944
   D12        0.54513  -0.00131  -0.01930  -0.01136  -0.03078   0.51435
   D13       -2.66586  -0.00004   0.00791  -0.00131   0.00631  -2.65955
   D14       -1.39832  -0.00204  -0.06184  -0.01695  -0.07905  -1.47738
   D15        1.67387  -0.00077  -0.03462  -0.00690  -0.04196   1.63191
   D16       -0.90032   0.00012   0.09588  -0.01595   0.07963  -0.82069
   D17        1.13067  -0.00027   0.08807  -0.05199   0.03604   1.16670
   D18       -2.90310  -0.00050   0.07750   0.03791   0.11485  -2.78825
   D19        1.32646   0.00168   0.02911  -0.02757   0.00163   1.32809
   D20       -2.92574   0.00129   0.02130  -0.06362  -0.04196  -2.96770
   D21       -0.67632   0.00106   0.01074   0.02629   0.03685  -0.63948
   D22       -3.05050   0.00148   0.06457  -0.01592   0.04900  -3.00151
   D23       -1.01952   0.00109   0.05676  -0.05196   0.00541  -1.01412
   D24        1.22990   0.00086   0.04620   0.03794   0.08422   1.31411
   D25       -0.10687   0.00067   0.01237  -0.00051   0.01153  -0.09534
   D26        3.10306  -0.00070  -0.01399  -0.01059  -0.02498   3.07808
   D27        0.09692  -0.00089  -0.04073  -0.00619  -0.04645   0.05047
   D28       -3.11367   0.00041  -0.01264   0.00383  -0.00928  -3.12294
   D29       -0.24373  -0.00008  -0.00600   0.01231   0.00679  -0.23694
   D30       -2.91073  -0.00029  -0.03941   0.14106   0.10059  -2.81013
   D31        0.52430  -0.00053   0.00104  -0.02228  -0.02116   0.50315
   D32       -2.48362   0.00006   0.00669  -0.02639  -0.02042  -2.50404
   D33        1.85573  -0.00038  -0.00586  -0.05435  -0.05899   1.79675
   D34       -1.53357  -0.00034   0.00182   0.01010   0.01147  -1.52210
   D35        1.74170   0.00025   0.00747   0.00599   0.01221   1.75390
   D36       -0.20214  -0.00019  -0.00508  -0.02197  -0.02636  -0.22850
   D37        2.68880   0.00002   0.00735   0.00261   0.01071   2.69951
   D38       -0.31912   0.00061   0.01300  -0.00150   0.01145  -0.30767
   D39       -2.26295   0.00016   0.00045  -0.02946  -0.02712  -2.29008
   D40       -1.14523  -0.00019  -0.01351  -0.00267  -0.01616  -1.16139
   D41        0.91193   0.00010  -0.01649  -0.00322  -0.01971   0.89223
   D42        3.04547  -0.00023  -0.01200  -0.00625  -0.01823   3.02724
   D43        3.10119  -0.00019  -0.01722   0.00104  -0.01618   3.08501
   D44       -1.12483   0.00009  -0.02020   0.00049  -0.01973  -1.14456
   D45        1.00871  -0.00024  -0.01571  -0.00254  -0.01825   0.99046
   D46        0.92855   0.00040  -0.01407   0.01062  -0.00345   0.92510
   D47        2.98572   0.00068  -0.01706   0.01007  -0.00700   2.97872
   D48       -1.16393   0.00035  -0.01257   0.00704  -0.00552  -1.16945
   D49        1.85933   0.00012  -0.03221   0.04406   0.01187   1.87120
   D50       -1.24062  -0.00008  -0.02535   0.04236   0.01702  -1.22360
   D51       -2.34924   0.00008  -0.02937   0.04018   0.01083  -2.33841
   D52        0.83399  -0.00012  -0.02251   0.03847   0.01598   0.84997
   D53       -0.14589  -0.00049  -0.03063   0.03642   0.00575  -0.14013
   D54        3.03735  -0.00069  -0.02377   0.03471   0.01090   3.04825
   D55        2.54890   0.00014   0.04157  -0.06076  -0.01916   2.52973
   D56        0.52469   0.00013   0.04276  -0.06334  -0.02040   0.50429
   D57       -1.70377  -0.00023   0.05490  -0.14336  -0.08859  -1.79236
   D58        0.46226  -0.00027   0.04252  -0.06547  -0.02294   0.43932
   D59       -1.56196  -0.00027   0.04371  -0.06805  -0.02418  -1.58613
   D60        2.49278  -0.00063   0.05585  -0.14807  -0.09236   2.40041
   D61       -1.75764   0.00064   0.04001  -0.06266  -0.02268  -1.78033
   D62        2.50133   0.00063   0.04120  -0.06524  -0.02392   2.47741
   D63        0.27287   0.00027   0.05334  -0.14525  -0.09210   0.18077
   D64       -0.03723   0.00001  -0.01413   0.01437   0.00023  -0.03700
   D65       -3.13882  -0.00015  -0.00750   0.01269   0.00520  -3.13361
   D66        1.42738   0.00024  -0.04673   0.22764   0.18071   1.60809
   D67       -2.16744   0.00055  -0.01309   0.10752   0.09547  -2.07197
   D68       -2.75527  -0.00036  -0.03721   0.17646   0.13865  -2.61662
   D69       -0.06691  -0.00005  -0.00358   0.05633   0.05341  -0.01350
   D70       -0.77987  -0.00016  -0.03672   0.15503   0.11724  -0.66263
   D71        1.90849   0.00015  -0.00309   0.03491   0.03200   1.94049
         Item               Value     Threshold  Converged?
 Maximum Force            0.002211     0.000450     NO 
 RMS     Force            0.000711     0.000300     NO 
 Maximum Displacement     0.962371     0.001800     NO 
 RMS     Displacement     0.244433     0.001200     NO 
 Predicted change in Energy=-1.637182D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:25:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.249313    2.323060   -0.765088
      2          6           0       -2.049853    1.590924   -0.188126
      3          1           0       -3.899001    1.644710   -1.310683
      4          1           0       -2.906463    3.084247   -1.455411
      5          1           0       -3.808901    2.830051    0.017111
      6          6           0       -2.444739    0.373076    0.623138
      7          8           0       -1.676446   -0.568195    0.741569
      8          8           0       -3.593612    0.330459    1.233465
      9          1           0       -4.146259    1.100900    1.077140
     10          7           0       -1.129406    1.067346   -1.211504
     11          1           0       -1.480539    2.222180    0.496945
     12          1           0       -1.664731    0.590274   -1.926734
     13          1           0       -0.702891    1.853484   -1.680702
     14          1           0        2.960767    1.508536   -0.988373
     15          6           0        2.889915    0.558810   -0.467234
     16          1           0        4.553666   -0.345169   -1.455851
     17          1           0        5.037304    0.593610   -0.071912
     18          6           0        4.274082   -0.085145   -0.440479
     19          1           0        2.186104   -1.245923   -1.129633
     20          8           0        1.194989    0.647035    1.233065
     21          6           0        2.331847    0.907447    0.905487
     22          7           0        1.897499   -0.276982   -1.167583
     23          1           0        1.872661   -0.031211   -2.146150
     24          8           0        3.098095    1.561487    1.747151
     25          1           0        4.287641   -0.984566    0.167608
     26          1           0        3.979200    1.735920    1.414535
     27         29           0        0.032194   -0.456755   -0.336275
     28         17           0        0.360912   -2.719390   -0.133476
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519083   0.000000
     3  H    1.086245   2.163880   0.000000
     4  H    1.083280   2.137711   1.754521   0.000000
     5  H    1.087205   2.161437   1.782187   1.745660   0.000000
     6  C    2.525263   1.515664   2.733422   3.447319   2.874880
     7  O    3.619846   2.380243   3.748125   4.436214   4.076798
     8  O    2.843100   2.448036   2.879793   3.909677   2.788159
     9  H    2.385790   2.497186   2.461415   3.447401   2.056073
    10  N    2.504019   1.472637   2.830873   2.699133   3.434577
    11  H    2.175193   1.091753   3.074077   2.566731   2.453776
    12  H    2.619707   2.042639   2.546235   2.825588   3.659590
    13  H    2.746473   2.027567   3.224224   2.534022   3.671996
    14  H    6.267248   5.074790   6.868686   6.093060   6.970352
    15  C    6.394639   5.054153   6.926757   6.399401   7.089941
    16  H    8.275450   6.997288   8.684945   8.210629   9.065549
    17  H    8.493498   7.157928   9.082781   8.439240   9.124962
    18  C    7.906092   6.547140   8.399342   7.914251   8.604788
    19  H    6.512625   5.184348   6.739216   6.692589   7.339528
    20  O    5.153008   3.666021   5.780549   5.476296   5.593123
    21  C    5.995342   4.567540   6.654204   6.144281   6.495722
    22  N    5.780302   4.475488   6.108420   5.870159   6.604556
    23  H    5.803838   4.674537   6.067849   5.746584   6.719127
    24  O    6.868837   5.499775   7.636533   6.973516   7.232489
    25  H    8.283476   6.850074   8.724651   8.422860   8.951422
    26  H    7.572773   6.240114   8.336737   7.580695   7.987768
    27  Cu   4.321984   2.924014   4.562885   4.735702   5.067740
    28  Cl   6.233696   4.938986   6.211123   6.790101   6.943077
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220775   0.000000
     8  O    1.301623   2.173721   0.000000
     9  H    1.905522   2.999743   0.960956   0.000000
    10  N    2.361784   2.605521   3.548688   3.786874   0.000000
    11  H    2.089209   2.807920   2.930213   2.949569   2.091825
    12  H    2.675338   2.908957   3.711460   3.929628   1.012781
    13  H    3.245508   3.560861   4.378155   4.475361   1.009987
    14  H    5.753758   5.367425   7.020278   7.412309   4.119945
    15  C    5.448114   4.856233   6.706761   7.224036   4.119161
    16  H    7.335922   6.610045   8.606220   9.175830   5.861076
    17  H    7.517493   6.861922   8.733038   9.269061   6.288990
    18  C    6.817903   6.085997   8.054528   8.637824   5.578565
    19  H    5.209422   4.345113   6.440056   7.104663   4.043577
    20  O    3.700633   3.156500   4.799054   5.362764   3.399322
    21  C    4.814670   4.274436   5.962512   6.483267   4.060479
    22  N    4.741761   4.062358   6.023812   6.592750   3.312295
    23  H    5.145129   4.606890   6.436826   6.920886   3.330585
    24  O    5.779164   5.323813   6.823360   7.289837   5.183587
    25  H    6.882996   6.006091   8.060985   8.735392   5.954551
    26  H    6.614428   6.143953   7.704258   8.157216   5.782813
    27  Cu   2.782857   2.023269   4.028679   4.677980   2.106709
    28  Cl   4.243524   3.089365   5.177679   6.031152   4.209817
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.927671   0.000000
    13  H    2.341542   1.606663   0.000000
    14  H    4.737157   4.808217   3.744422   0.000000
    15  C    4.774653   4.782879   4.007111   1.085626   0.000000
    16  H    6.842246   6.305969   5.702282   2.488390   2.136027
    17  H    6.742263   6.953966   6.093055   2.447242   2.183751
    18  C    6.270421   6.159111   5.483310   2.136540   1.526863
    19  H    5.302619   4.340037   4.272738   2.864803   2.047238
    20  O    3.190832   4.262106   3.680693   2.965626   2.402410
    21  C    4.053359   4.908636   4.097925   2.084119   1.522284
    22  N    4.519691   3.744052   3.400618   2.085840   1.474425
    23  H    4.827802   3.598268   3.225242   2.212520   2.049803
    24  O    4.792017   6.093045   5.126688   2.739481   2.439713
    25  H    6.607843   6.503623   6.031267   3.051630   2.176849
    26  H    5.557623   6.658118   5.613937   2.619709   2.472485
    27  Cu   3.187368   2.550566   2.772190   3.586661   3.035637
    28  Cl   5.311073   4.274679   4.943355   5.036413   4.153775
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.740832   0.000000
    18  C    1.084786   1.085843   0.000000
    19  H    2.554041   3.554151   2.486361   0.000000
    20  O    4.415365   4.058226   3.580174   3.185583   0.000000
    21  C    3.475837   2.893665   2.563033   2.966472   1.211432
    22  N    2.672634   3.437557   2.492715   1.011721   2.666541
    23  H    2.786193   3.835079   2.946022   1.614645   3.512599
    24  O    4.001655   2.829542   2.979944   4.121791   2.173090
    25  H    1.764998   1.763520   1.085777   2.483465   3.655381
    26  H    3.591665   2.152668   2.616163   4.310379   2.995068
    27  Cu   4.659358   5.120964   4.259409   2.427247   2.243496
    28  Cl   4.996478   5.731352   4.727198   2.548482   3.727725
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.426757   0.000000
    23  H    3.225588   1.009263   0.000000
    24  O    1.312746   3.649257   4.381343   0.000000
    25  H    2.819452   2.827753   3.477713   3.223719   0.000000
    26  H    1.912922   3.879767   4.498749   0.957813   3.008489
    27  Cu   2.948122   2.050062   2.616114   4.220630   4.317558
    28  Cl   4.256522   3.065263   3.682736   5.418011   4.303424
                   26         27         28
    26  H    0.000000
    27  Cu   4.842728   0.000000
    28  Cl   5.944589   2.295365   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.687099   -1.621266    0.992264
      2          6           0       -2.395368   -1.150735    0.346010
      3          1           0       -4.232571   -0.790725    1.431116
      4          1           0       -3.456557   -2.324344    1.783483
      5          1           0       -4.313972   -2.143479    0.273696
      6          6           0       -2.612012   -0.008529   -0.626444
      7          8           0       -1.716788    0.789651   -0.853985
      8          8           0       -3.743215    0.115021   -1.258376
      9          1           0       -4.400514   -0.541197   -1.011853
     10          7           0       -1.408866   -0.631322    1.308134
     11          1           0       -1.922760   -1.942295   -0.238797
     12          1           0       -1.869923    0.008213    1.943859
     13          1           0       -1.099208   -1.400301    1.885073
     14          1           0        2.575716   -1.675152    1.221685
     15          6           0        2.641472   -0.803215    0.578268
     16          1           0        4.418112   -0.020990    1.469495
     17          1           0        4.761499   -1.195348    0.231163
     18          6           0        4.103637   -0.371923    0.492401
     19          1           0        2.203952    1.155370    0.982874
     20          8           0        0.950556   -0.875991   -1.126748
     21          6           0        2.038509   -1.249216   -0.746446
     22          7           0        1.779457    0.251127    1.143267
     23          1           0        1.720133    0.144328    2.145109
     24          8           0        2.702674   -2.112029   -1.479755
     25          1           0        4.245677    0.427065   -0.228954
     26          1           0        3.549842   -2.363905   -1.110605
     27         29           0       -0.041230    0.581499    0.260823
     28         17           0        0.608322    2.726868   -0.233318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7427094      0.3372442      0.2829083
 Leave Link  202 at Mon Jul 26 18:25:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.5210158206 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.91D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    296.068 Ang**2
 GePol: Cavity volume                                =    304.798 Ang**3
 Leave Link  301 at Mon Jul 26 18:25:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.12D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.70D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:25:46 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:25:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999708    0.019124    0.014377    0.003492 Ang=   2.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04515252561    
 Leave Link  401 at Mon Jul 26 18:25:55 2021, MaxMem=  4294967296 cpu:       129.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2188.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.53D-15 for   1635    423.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2190.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.75D-08 for   1589    828.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.44D-15 for   1862.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.18D-15 for   1134    623.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    608.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.10D-15 for   2196     14.
 E= -2747.46268427508    
 DIIS: error= 6.69D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46268427508     IErMin= 1 ErrMin= 6.69D-02
 ErrMax= 6.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D+00 BMatP= 2.50D+00
 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.17D-02 MaxDP=8.60D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.84D-02    CP:  1.24D+00
 E= -2745.69615810347     Delta-E=        1.766526171602 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.25D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.46268427508     IErMin= 2 ErrMin= 6.25D-02
 ErrMax= 6.25D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D+01 BMatP= 2.50D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.865D+00 0.135D+00
 Coeff:      0.865D+00 0.135D+00
 Gap=     0.118 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=2.04D+01 DE= 1.77D+00 OVMax= 3.94D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-02    CP:  1.20D+00 -8.59D-02
 E= -2747.46779604492     Delta-E=       -1.771637941445 Rises=F Damp=F
 DIIS: error= 2.11D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46779604492     IErMin= 3 ErrMin= 2.11D-02
 ErrMax= 2.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D+00 BMatP= 2.50D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-01 0.177D+00 0.751D+00
 Coeff:      0.722D-01 0.177D+00 0.751D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.13D-02 MaxDP=4.03D+00 DE=-1.77D+00 OVMax= 8.58D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.79D-03    CP:  9.47D-01  9.74D-02  3.24D-03
 E= -2747.57562166922     Delta-E=       -0.107825624306 Rises=F Damp=F
 DIIS: error= 2.52D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57562166922     IErMin= 4 ErrMin= 2.52D-03
 ErrMax= 2.52D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-02 BMatP= 1.08D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-04 0.128D-01 0.114D+00 0.873D+00
 Coeff:      0.425D-04 0.128D-01 0.114D+00 0.873D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.16D-03 MaxDP=4.21D-01 DE=-1.08D-01 OVMax= 2.38D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.52D-03    CP:  9.19D-01  1.04D-01 -5.84D-02  1.06D+00
 E= -2747.57845222301     Delta-E=       -0.002830553783 Rises=F Damp=F
 DIIS: error= 8.40D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57845222301     IErMin= 5 ErrMin= 8.40D-04
 ErrMax= 8.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-03 BMatP= 1.85D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02-0.494D-02 0.299D-01 0.347D+00 0.629D+00
 Coeff:     -0.149D-02-0.494D-02 0.299D-01 0.347D+00 0.629D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.68D-01 DE=-2.83D-03 OVMax= 8.98D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.14D-04    CP:  9.31D-01  9.95D-02 -3.38D-02  1.03D+00  8.52D-01
 E= -2747.57967371299     Delta-E=       -0.001221489985 Rises=F Damp=F
 DIIS: error= 7.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57967371299     IErMin= 6 ErrMin= 7.48D-04
 ErrMax= 7.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-03 BMatP= 6.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-03-0.271D-02 0.195D-01 0.198D-01 0.186D+00 0.778D+00
 Coeff:     -0.558D-03-0.271D-02 0.195D-01 0.198D-01 0.186D+00 0.778D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.57D-03 MaxDP=2.08D-01 DE=-1.22D-03 OVMax= 5.13D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.83D-04    CP:  9.43D-01  8.97D-02  1.30D-02  9.80D-01  7.62D-01
                    CP:  1.27D+00
 E= -2747.57990180395     Delta-E=       -0.000228090958 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57990180395     IErMin= 7 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-04 BMatP= 1.22D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04-0.521D-03 0.571D-02-0.687D-01-0.682D-01 0.271D+00
 Coeff-Com:  0.860D+00
 Coeff:     -0.219D-04-0.521D-03 0.571D-02-0.687D-01-0.682D-01 0.271D+00
 Coeff:      0.860D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.43D-04 MaxDP=1.02D-01 DE=-2.28D-04 OVMax= 5.14D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  9.47D-01  8.59D-02  3.65D-02  9.51D-01  7.38D-01
                    CP:  1.50D+00  1.55D+00
 E= -2747.57997330582     Delta-E=       -0.000071501869 Rises=F Damp=F
 DIIS: error= 7.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57997330582     IErMin= 8 ErrMin= 7.32D-05
 ErrMax= 7.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-05 BMatP= 1.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-04 0.194D-03-0.130D-02-0.180D-01-0.474D-01-0.988D-01
 Coeff-Com:  0.285D+00 0.880D+00
 Coeff:      0.850D-04 0.194D-03-0.130D-02-0.180D-01-0.474D-01-0.988D-01
 Coeff:      0.285D+00 0.880D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.67D-02 DE=-7.15D-05 OVMax= 3.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.84D-05    CP:  9.48D-01  8.51D-02  4.27D-02  9.41D-01  7.41D-01
                    CP:  1.58D+00  1.87D+00  1.59D+00
 E= -2747.57999089536     Delta-E=       -0.000017589536 Rises=F Damp=F
 DIIS: error= 5.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57999089536     IErMin= 9 ErrMin= 5.29D-05
 ErrMax= 5.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-06 BMatP= 2.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-04 0.159D-03-0.928D-03 0.249D-02-0.909D-02-0.911D-01
 Coeff-Com: -0.119D-02 0.390D+00 0.710D+00
 Coeff:      0.461D-04 0.159D-03-0.928D-03 0.249D-02-0.909D-02-0.911D-01
 Coeff:     -0.119D-02 0.390D+00 0.710D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.91D-05 MaxDP=1.26D-02 DE=-1.76D-05 OVMax= 1.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.47D-01  8.49D-02  4.48D-02  9.37D-01  7.43D-01
                    CP:  1.61D+00  1.99D+00  1.93D+00  1.54D+00
 E= -2747.57999670552     Delta-E=       -0.000005810168 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57999670552     IErMin=10 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-06 BMatP= 8.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-05-0.174D-04 0.732D-03 0.345D-02 0.104D-01 0.108D-01
 Coeff-Com: -0.746D-01-0.190D+00 0.947D-01 0.114D+01
 Coeff:     -0.690D-05-0.174D-04 0.732D-03 0.345D-02 0.104D-01 0.108D-01
 Coeff:     -0.746D-01-0.190D+00 0.947D-01 0.114D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.57D-05 MaxDP=1.26D-02 DE=-5.81D-06 OVMax= 1.49D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  9.47D-01  8.48D-02  4.65D-02  9.33D-01  7.46D-01
                    CP:  1.62D+00  2.08D+00  2.27D+00  2.11D+00  1.95D+00
 E= -2747.58000217062     Delta-E=       -0.000005465095 Rises=F Damp=F
 DIIS: error= 4.37D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58000217062     IErMin=11 ErrMin= 4.37D-05
 ErrMax= 4.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-06 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-04-0.606D-04 0.336D-03-0.535D-03 0.332D-02 0.301D-01
 Coeff-Com:  0.238D-02-0.116D+00-0.238D+00-0.513D-01 0.137D+01
 Coeff:     -0.198D-04-0.606D-04 0.336D-03-0.535D-03 0.332D-02 0.301D-01
 Coeff:      0.238D-02-0.116D+00-0.238D+00-0.513D-01 0.137D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.50D-05 MaxDP=1.21D-02 DE=-5.47D-06 OVMax= 1.72D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  9.46D-01  8.51D-02  4.57D-02  9.33D-01  7.51D-01
                    CP:  1.61D+00  2.12D+00  2.47D+00  2.48D+00  3.00D+00
                    CP:  2.00D+00
 E= -2747.58000721140     Delta-E=       -0.000005040778 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58000721140     IErMin=12 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-06 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-05 0.372D-04-0.115D-02-0.394D-02-0.139D-01-0.172D-01
 Coeff-Com:  0.969D-01 0.262D+00-0.795D-01-0.146D+01-0.150D+00 0.236D+01
 Coeff:      0.152D-05 0.372D-04-0.115D-02-0.394D-02-0.139D-01-0.172D-01
 Coeff:      0.969D-01 0.262D+00-0.795D-01-0.146D+01-0.150D+00 0.236D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.81D-04 MaxDP=2.38D-02 DE=-5.04D-06 OVMax= 3.94D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.45D-05    CP:  9.45D-01  8.57D-02  4.26D-02  9.36D-01  7.60D-01
                    CP:  1.60D+00  2.12D+00  2.70D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58001518146     Delta-E=       -0.000007970060 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58001518146     IErMin=13 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-07 BMatP= 1.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04 0.484D-04-0.581D-03-0.716D-03-0.496D-02-0.210D-01
 Coeff-Com:  0.207D-01 0.114D+00 0.142D+00-0.286D+00-0.913D+00 0.517D+00
 Coeff-Com:  0.143D+01
 Coeff:      0.138D-04 0.484D-04-0.581D-03-0.716D-03-0.496D-02-0.210D-01
 Coeff:      0.207D-01 0.114D+00 0.142D+00-0.286D+00-0.913D+00 0.517D+00
 Coeff:      0.143D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=2.07D-02 DE=-7.97D-06 OVMax= 3.22D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  9.43D-01  8.62D-02  3.99D-02  9.39D-01  7.66D-01
                    CP:  1.60D+00  2.11D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00
 E= -2747.58001818557     Delta-E=       -0.000003004108 Rises=F Damp=F
 DIIS: error= 6.51D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58001818557     IErMin=14 ErrMin= 6.51D-06
 ErrMax= 6.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.09D-08 BMatP= 4.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-05-0.838D-07 0.198D-03 0.956D-03 0.290D-02 0.403D-03
 Coeff-Com: -0.222D-01-0.522D-01 0.521D-01 0.338D+00-0.138D+00-0.543D+00
 Coeff-Com:  0.284D+00 0.108D+01
 Coeff:      0.316D-05-0.838D-07 0.198D-03 0.956D-03 0.290D-02 0.403D-03
 Coeff:     -0.222D-01-0.522D-01 0.521D-01 0.338D+00-0.138D+00-0.543D+00
 Coeff:      0.284D+00 0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.88D-05 MaxDP=9.10D-03 DE=-3.00D-06 OVMax= 1.03D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.95D-06    CP:  9.43D-01  8.64D-02  3.88D-02  9.40D-01  7.70D-01
                    CP:  1.59D+00  2.10D+00  2.83D+00  2.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.44D+00
 E= -2747.58001850957     Delta-E=       -0.000000324009 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58001850957     IErMin=15 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-08 BMatP= 8.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-06-0.669D-05 0.227D-03 0.446D-03 0.199D-02 0.384D-02
 Coeff-Com: -0.128D-01-0.423D-01-0.597D-02 0.192D+00 0.124D+00-0.325D+00
 Coeff-Com: -0.176D+00 0.467D+00 0.774D+00
 Coeff:     -0.515D-06-0.669D-05 0.227D-03 0.446D-03 0.199D-02 0.384D-02
 Coeff:     -0.128D-01-0.423D-01-0.597D-02 0.192D+00 0.124D+00-0.325D+00
 Coeff:     -0.176D+00 0.467D+00 0.774D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.92D-03 DE=-3.24D-07 OVMax= 2.45D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  9.43D-01  8.64D-02  3.85D-02  9.40D-01  7.71D-01
                    CP:  1.60D+00  2.10D+00  2.83D+00  2.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00  1.56D+00  1.30D+00
 E= -2747.58001854945     Delta-E=       -0.000000039879 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58001854945     IErMin=16 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.45D-09 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-06-0.203D-05 0.220D-04-0.121D-03-0.187D-03 0.791D-03
 Coeff-Com:  0.194D-02 0.213D-02-0.128D-01-0.317D-01 0.523D-01 0.509D-01
 Coeff-Com: -0.946D-01-0.138D+00 0.145D+00 0.102D+01
 Coeff:     -0.964D-06-0.203D-05 0.220D-04-0.121D-03-0.187D-03 0.791D-03
 Coeff:      0.194D-02 0.213D-02-0.128D-01-0.317D-01 0.523D-01 0.509D-01
 Coeff:     -0.946D-01-0.138D+00 0.145D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=1.67D-04 DE=-3.99D-08 OVMax= 1.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  9.43D-01  8.64D-02  3.85D-02  9.40D-01  7.71D-01
                    CP:  1.60D+00  2.10D+00  2.83D+00  2.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00  1.59D+00  1.44D+00
                    CP:  1.59D+00
 E= -2747.58001856656     Delta-E=       -0.000000017106 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58001856656     IErMin=17 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-09 BMatP= 9.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-06 0.918D-06-0.816D-04-0.172D-03-0.771D-03-0.114D-02
 Coeff-Com:  0.542D-02 0.166D-01-0.218D-02-0.808D-01-0.260D-01 0.135D+00
 Coeff-Com:  0.269D-01-0.213D+00-0.223D+00 0.379D+00 0.983D+00
 Coeff:     -0.311D-06 0.918D-06-0.816D-04-0.172D-03-0.771D-03-0.114D-02
 Coeff:      0.542D-02 0.166D-01-0.218D-02-0.808D-01-0.260D-01 0.135D+00
 Coeff:      0.269D-01-0.213D+00-0.223D+00 0.379D+00 0.983D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.22D-04 DE=-1.71D-08 OVMax= 1.07D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.43D-01  8.64D-02  3.85D-02  9.40D-01  7.71D-01
                    CP:  1.60D+00  2.10D+00  2.84D+00  2.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  1.61D+00  1.51D+00
                    CP:  1.97D+00  1.91D+00
 E= -2747.58001857927     Delta-E=       -0.000000012707 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58001857927     IErMin=18 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-09 BMatP= 6.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-06 0.203D-05-0.475D-04 0.297D-04-0.103D-03-0.755D-03
 Coeff-Com:  0.473D-03 0.323D-02 0.776D-02-0.402D-02-0.454D-01 0.938D-02
 Coeff-Com:  0.758D-01 0.336D-01-0.182D+00-0.663D+00 0.314D+00 0.145D+01
 Coeff:      0.543D-06 0.203D-05-0.475D-04 0.297D-04-0.103D-03-0.755D-03
 Coeff:      0.473D-03 0.323D-02 0.776D-02-0.402D-02-0.454D-01 0.938D-02
 Coeff:      0.758D-01 0.336D-01-0.182D+00-0.663D+00 0.314D+00 0.145D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.37D-06 MaxDP=4.15D-04 DE=-1.27D-08 OVMax= 1.71D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.26D-07    CP:  9.43D-01  8.64D-02  3.86D-02  9.40D-01  7.71D-01
                    CP:  1.59D+00  2.10D+00  2.84D+00  2.98D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.63D+00  1.59D+00
                    CP:  2.49D+00  3.00D+00  2.52D+00
 E= -2747.58001859493     Delta-E=       -0.000000015665 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58001859493     IErMin=19 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 3.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-06-0.105D-05 0.665D-04 0.104D-03 0.551D-03 0.770D-03
 Coeff-Com: -0.407D-02-0.129D-01 0.791D-03 0.590D-01 0.265D-01-0.101D+00
 Coeff-Com: -0.325D-01 0.163D+00 0.194D+00-0.232D+00-0.801D+00-0.146D+00
 Coeff-Com:  0.188D+01
 Coeff:      0.333D-06-0.105D-05 0.665D-04 0.104D-03 0.551D-03 0.770D-03
 Coeff:     -0.407D-02-0.129D-01 0.791D-03 0.590D-01 0.265D-01-0.101D+00
 Coeff:     -0.325D-01 0.163D+00 0.194D+00-0.232D+00-0.801D+00-0.146D+00
 Coeff:      0.188D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.24D-06 MaxDP=3.89D-04 DE=-1.57D-08 OVMax= 2.17D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  9.43D-01  8.64D-02  3.86D-02  9.40D-01  7.71D-01
                    CP:  1.59D+00  2.11D+00  2.85D+00  2.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00  1.65D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58001860785     Delta-E=       -0.000000012919 Rises=F Damp=F
 DIIS: error= 9.15D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001860785     IErMin=20 ErrMin= 9.15D-07
 ErrMax= 9.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.38D-10 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-06-0.126D-05 0.420D-04 0.488D-05 0.164D-03 0.571D-03
 Coeff-Com: -0.102D-02-0.420D-02-0.368D-02 0.138D-01 0.274D-01-0.243D-01
 Coeff-Com: -0.447D-01 0.126D-01 0.132D+00 0.326D+00-0.343D+00-0.849D+00
 Coeff-Com:  0.439D+00 0.132D+01
 Coeff:     -0.144D-06-0.126D-05 0.420D-04 0.488D-05 0.164D-03 0.571D-03
 Coeff:     -0.102D-02-0.420D-02-0.368D-02 0.138D-01 0.274D-01-0.243D-01
 Coeff:     -0.447D-01 0.126D-01 0.132D+00 0.326D+00-0.343D+00-0.849D+00
 Coeff:      0.439D+00 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=3.08D-04 DE=-1.29D-08 OVMax= 1.51D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58001861244     Delta-E=       -0.000000004591 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861244     IErMin=20 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-10 BMatP= 8.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-06-0.120D-04-0.359D-04-0.153D-03-0.106D-03 0.127D-02
 Coeff-Com:  0.360D-02-0.121D-02-0.174D-01-0.286D-02 0.302D-01-0.349D-03
 Coeff-Com: -0.578D-01-0.336D-01 0.194D+00 0.201D+00-0.225D+00-0.559D+00
 Coeff-Com:  0.383D+00 0.109D+01
 Coeff:     -0.157D-06-0.120D-04-0.359D-04-0.153D-03-0.106D-03 0.127D-02
 Coeff:      0.360D-02-0.121D-02-0.174D-01-0.286D-02 0.302D-01-0.349D-03
 Coeff:     -0.578D-01-0.336D-01 0.194D+00 0.201D+00-0.225D+00-0.559D+00
 Coeff:      0.383D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.62D-04 DE=-4.59D-09 OVMax= 6.74D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00
 E= -2747.58001861340     Delta-E=       -0.000000000961 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861340     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-11 BMatP= 2.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04-0.326D-05-0.517D-04-0.110D-03 0.449D-03 0.146D-02
 Coeff-Com:  0.526D-03-0.616D-02-0.680D-02 0.113D-01 0.106D-01-0.141D-01
 Coeff-Com: -0.408D-01-0.507D-01 0.147D+00 0.189D+00-0.261D+00-0.312D+00
 Coeff-Com:  0.286D+00 0.105D+01
 Coeff:     -0.137D-04-0.326D-05-0.517D-04-0.110D-03 0.449D-03 0.146D-02
 Coeff:      0.526D-03-0.616D-02-0.680D-02 0.113D-01 0.106D-01-0.141D-01
 Coeff:     -0.408D-01-0.507D-01 0.147D+00 0.189D+00-0.261D+00-0.312D+00
 Coeff:      0.286D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=3.99D-05 DE=-9.61D-10 OVMax= 2.38D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.29D+00
 E= -2747.58001861354     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861354     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-11 BMatP= 8.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-05 0.312D-04 0.227D-04-0.277D-03-0.802D-03 0.351D-03
 Coeff-Com:  0.385D-02-0.372D-03-0.653D-02 0.240D-02 0.147D-01 0.222D-03
 Coeff-Com: -0.776D-01-0.265D-01 0.129D+00 0.113D+00-0.215D+00-0.293D+00
 Coeff-Com:  0.265D+00 0.109D+01
 Coeff:      0.784D-05 0.312D-04 0.227D-04-0.277D-03-0.802D-03 0.351D-03
 Coeff:      0.385D-02-0.372D-03-0.653D-02 0.240D-02 0.147D-01 0.222D-03
 Coeff:     -0.776D-01-0.265D-01 0.129D+00 0.113D+00-0.215D+00-0.293D+00
 Coeff:      0.265D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=1.92D-05 DE=-1.37D-10 OVMax= 8.99D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.99D-08    CP:  1.00D+00  1.40D+00  1.36D+00
 E= -2747.58001861360     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 8.00D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861360     IErMin=20 ErrMin= 8.00D-08
 ErrMax= 8.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-12 BMatP= 2.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-05-0.235D-04-0.959D-05 0.869D-04 0.231D-05-0.190D-03
 Coeff-Com:  0.271D-04 0.135D-03-0.231D-03 0.352D-03 0.201D-02 0.459D-02
 Coeff-Com: -0.161D-01-0.165D-01 0.351D-01 0.405D-01-0.654D-01-0.188D+00
 Coeff-Com:  0.731D-01 0.113D+01
 Coeff:     -0.384D-05-0.235D-04-0.959D-05 0.869D-04 0.231D-05-0.190D-03
 Coeff:      0.271D-04 0.135D-03-0.231D-03 0.352D-03 0.201D-02 0.459D-02
 Coeff:     -0.161D-01-0.165D-01 0.351D-01 0.405D-01-0.654D-01-0.188D+00
 Coeff:      0.731D-01 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.60D-05 DE=-5.82D-11 OVMax= 3.87D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.60D-08    CP:  1.00D+00  1.43D+00  1.14D+00  1.62D+00
 E= -2747.58001861361     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 6.57D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861361     IErMin=20 ErrMin= 6.57D-08
 ErrMax= 6.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-12 BMatP= 9.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-05 0.263D-04 0.131D-03 0.422D-04-0.519D-03-0.189D-03
 Coeff-Com:  0.990D-03-0.108D-03-0.282D-02-0.838D-03 0.154D-01 0.102D-01
 Coeff-Com: -0.271D-01-0.357D-01 0.512D-01 0.891D-01-0.576D-01-0.339D+00
 Coeff-Com: -0.622D-01 0.136D+01
 Coeff:     -0.988D-05 0.263D-04 0.131D-03 0.422D-04-0.519D-03-0.189D-03
 Coeff:      0.990D-03-0.108D-03-0.282D-02-0.838D-03 0.154D-01 0.102D-01
 Coeff:     -0.271D-01-0.357D-01 0.512D-01 0.891D-01-0.576D-01-0.339D+00
 Coeff:     -0.622D-01 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=8.96D-06 DE=-1.46D-11 OVMax= 4.05D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.42D+00  1.05D+00  2.06D+00  1.37D+00
 E= -2747.58001861373     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58001861373     IErMin=20 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-12 BMatP= 5.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-04 0.926D-04-0.629D-05-0.472D-03 0.115D-03 0.758D-03
 Coeff-Com: -0.467D-03-0.183D-02-0.144D-03 0.708D-02 0.983D-02-0.837D-02
 Coeff-Com: -0.266D-01 0.266D-02 0.586D-01 0.716D-01-0.117D+00-0.601D+00
 Coeff-Com:  0.147D+00 0.146D+01
 Coeff:      0.455D-04 0.926D-04-0.629D-05-0.472D-03 0.115D-03 0.758D-03
 Coeff:     -0.467D-03-0.183D-02-0.144D-03 0.708D-02 0.983D-02-0.837D-02
 Coeff:     -0.266D-01 0.266D-02 0.586D-01 0.716D-01-0.117D+00-0.601D+00
 Coeff:      0.147D+00 0.146D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=9.40D-06 DE=-1.19D-10 OVMax= 4.99D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.41D+00  9.62D-01  2.19D+00  1.75D+00
                    CP:  1.42D+00
 E= -2747.58001861360     Delta-E=        0.000000000134 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58001861373     IErMin=20 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.897D-04-0.200D-04 0.343D-03 0.355D-04-0.711D-03 0.247D-03
 Coeff-Com:  0.253D-02 0.496D-03-0.167D-01-0.634D-02 0.301D-01 0.286D-01
 Coeff-Com: -0.600D-01-0.735D-01 0.938D-01 0.327D+00-0.156D+00-0.138D+01
 Coeff-Com:  0.364D+00 0.185D+01
 Coeff:     -0.897D-04-0.200D-04 0.343D-03 0.355D-04-0.711D-03 0.247D-03
 Coeff:      0.253D-02 0.496D-03-0.167D-01-0.634D-02 0.301D-01 0.286D-01
 Coeff:     -0.600D-01-0.735D-01 0.938D-01 0.327D+00-0.156D+00-0.138D+01
 Coeff:      0.364D+00 0.185D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=1.59D-05 DE= 1.34D-10 OVMax= 8.01D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.41D+00  9.12D-01  2.21D+00  2.33D+00
                    CP:  1.61D+00  2.67D+00
 E= -2747.58001861359     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58001861373     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.927D-04-0.217D-03 0.192D-04 0.421D-03 0.202D-03-0.441D-03
 Coeff-Com: -0.979D-03-0.181D-02-0.343D-03 0.560D-02 0.531D-02-0.664D-02
 Coeff-Com: -0.221D-01-0.166D-01 0.763D-01 0.230D+00-0.231D+00-0.609D+00
 Coeff-Com:  0.264D+00 0.131D+01
 Coeff:     -0.927D-04-0.217D-03 0.192D-04 0.421D-03 0.202D-03-0.441D-03
 Coeff:     -0.979D-03-0.181D-02-0.343D-03 0.560D-02 0.531D-02-0.664D-02
 Coeff:     -0.221D-01-0.166D-01 0.763D-01 0.230D+00-0.231D+00-0.609D+00
 Coeff:      0.264D+00 0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.41D-06 DE= 4.55D-12 OVMax= 4.38D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.40D+00  9.77D-01  2.33D+00  2.43D+00
                    CP:  1.71D+00  3.00D+00  1.97D+00
 E= -2747.58001861368     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 5.26D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58001861373     IErMin=20 ErrMin= 5.26D-09
 ErrMax= 5.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-13 BMatP= 6.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-05-0.113D-03 0.222D-04 0.244D-03-0.531D-04-0.441D-03
 Coeff-Com:  0.227D-03 0.426D-04-0.529D-03-0.112D-02 0.571D-02 0.182D-02
 Coeff-Com: -0.217D-01-0.223D-01 0.114D+00 0.138D+00-0.295D+00-0.250D+00
 Coeff-Com:  0.553D+00 0.779D+00
 Coeff:      0.786D-05-0.113D-03 0.222D-04 0.244D-03-0.531D-04-0.441D-03
 Coeff:      0.227D-03 0.426D-04-0.529D-03-0.112D-02 0.571D-02 0.182D-02
 Coeff:     -0.217D-01-0.223D-01 0.114D+00 0.138D+00-0.295D+00-0.250D+00
 Coeff:      0.553D+00 0.779D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=2.76D-06 DE=-8.64D-11 OVMax= 1.22D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.89D-09    CP:  1.00D+00  1.40D+00  1.02D+00  2.31D+00  2.47D+00
                    CP:  1.55D+00  3.00D+00  2.18D+00  1.13D+00
 E= -2747.58001861368     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.63D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58001861373     IErMin=20 ErrMin= 2.63D-09
 ErrMax= 2.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-14 BMatP= 1.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-04 0.117D-04-0.102D-03-0.247D-03 0.810D-04 0.220D-02
 Coeff-Com:  0.469D-03-0.388D-02-0.347D-02 0.774D-02 0.863D-02-0.125D-01
 Coeff-Com: -0.374D-01 0.211D-01 0.146D+00-0.256D-01-0.215D+00 0.522D-02
 Coeff-Com:  0.297D+00 0.809D+00
 Coeff:      0.501D-04 0.117D-04-0.102D-03-0.247D-03 0.810D-04 0.220D-02
 Coeff:      0.469D-03-0.388D-02-0.347D-02 0.774D-02 0.863D-02-0.125D-01
 Coeff:     -0.374D-01 0.211D-01 0.146D+00-0.256D-01-0.215D+00 0.522D-02
 Coeff:      0.297D+00 0.809D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.02D-09 MaxDP=1.00D-06 DE=-1.82D-12 OVMax= 3.16D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.94D-09    CP:  1.00D+00  1.40D+00  1.04D+00  2.32D+00  2.45D+00
                    CP:  1.50D+00  3.00D+00  2.33D+00  1.33D+00  9.69D-01
 E= -2747.58001861365     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 8.54D-10 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58001861373     IErMin=20 ErrMin= 8.54D-10
 ErrMax= 8.54D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-15 BMatP= 3.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04-0.350D-04-0.345D-04 0.142D-03 0.721D-03-0.296D-03
 Coeff-Com: -0.154D-02-0.992D-04 0.229D-02 0.187D-02-0.288D-02-0.994D-02
 Coeff-Com: -0.265D-02 0.334D-01 0.182D-01-0.413D-01-0.511D-01 0.111D-01
 Coeff-Com:  0.274D+00 0.768D+00
 Coeff:      0.114D-04-0.350D-04-0.345D-04 0.142D-03 0.721D-03-0.296D-03
 Coeff:     -0.154D-02-0.992D-04 0.229D-02 0.187D-02-0.288D-02-0.994D-02
 Coeff:     -0.265D-02 0.334D-01 0.182D-01-0.413D-01-0.511D-01 0.111D-01
 Coeff:      0.274D+00 0.768D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.44D-10 MaxDP=8.55D-08 DE= 2.82D-11 OVMax= 2.99D-08

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.58001861     A.U. after   31 cycles
            NFock= 31  Conv=0.94D-09     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739126826853D+03 PE=-9.624192180927D+03 EE= 2.578964319639D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:30:27 2021, MaxMem=  4294967296 cpu:      4326.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11485838D+03


 **** Warning!!: The largest beta MO coefficient is  0.11149757D+03

 Leave Link  801 at Mon Jul 26 18:30:27 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:30:28 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:30:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:34:50 2021, MaxMem=  4294967296 cpu:      4168.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.38D+00 5.44D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-03 7.02D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-05 6.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-07 3.94D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-09 5.33D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-11 5.11D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-15 3.50D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.02D-15 3.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:51:46 2021, MaxMem=  4294967296 cpu:     16253.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Mon Jul 26 18:51:55 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:51:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:55:27 2021, MaxMem=  4294967296 cpu:      3378.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.92999061D-01-5.49650620D+00 4.18039704D+00
 Polarizability= 1.75876159D+02 4.67750744D+00 1.56857189D+02
                 4.58781013D+00-3.82978122D+00 1.35924419D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002725338    0.003382594   -0.000075551
      2        6          -0.004947484   -0.010109828   -0.002878735
      3        1          -0.000667401    0.000663560    0.000325103
      4        1          -0.000252609    0.001589029    0.000249275
      5        1          -0.000918480    0.000193878   -0.001527338
      6        6           0.000000108    0.002441296    0.007405388
      7        8          -0.000919545    0.000711635   -0.001901934
      8        8           0.001508762   -0.001159027    0.000984146
      9        1           0.001146114   -0.000824499    0.000308250
     10        7           0.001682296    0.003958666    0.001863857
     11        1          -0.001535940    0.000224820   -0.003591182
     12        1          -0.000025620    0.000782214   -0.001180661
     13        1           0.005772121   -0.002392193    0.000579619
     14        1          -0.001001616    0.001116297   -0.001420089
     15        6          -0.003453505    0.000536741    0.001253742
     16        1          -0.000032067   -0.000149407    0.000176098
     17        1          -0.000847608    0.000238704    0.000456314
     18        6           0.000112318   -0.000105172    0.000124350
     19        1           0.000390656    0.000073691   -0.001004440
     20        8           0.000038676   -0.000993640   -0.000377665
     21        6          -0.001424618   -0.000003160   -0.000117066
     22        7           0.000531674    0.000577389   -0.000740326
     23        1           0.000047943    0.000780933   -0.000285204
     24        8           0.000113703   -0.000375453    0.000132062
     25        1          -0.000539719   -0.000162088   -0.000019348
     26        1           0.001176770    0.000189355   -0.000475242
     27       29           0.001997691   -0.000735332    0.001459021
     28       17          -0.000677956   -0.000451004    0.000277559
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010109828 RMS     0.002031535
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 18:55:27 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009679774 RMS     0.001983492
 Search for a local minimum.
 Step number   7 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19835D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.72894.
 Iteration  1 RMS(Cart)=  0.16927492 RMS(Int)=  0.00668115
 Iteration  2 RMS(Cart)=  0.01398212 RMS(Int)=  0.00015286
 Iteration  3 RMS(Cart)=  0.00006003 RMS(Int)=  0.00014597
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00014597
 ITry= 1 IFail=0 DXMaxC= 6.83D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87065   0.00250   0.00156   0.00000   0.00156   2.87221
    R2        2.05271  -0.00018   0.00165   0.00000   0.00165   2.05436
    R3        2.04710   0.00087   0.00084   0.00000   0.00084   2.04794
    R4        2.05452  -0.00054  -0.00292   0.00000  -0.00292   2.05160
    R5        2.86419   0.00388  -0.00014   0.00000  -0.00005   2.86414
    R6        2.78288   0.00079  -0.00544   0.00000  -0.00546   2.77742
    R7        2.06311  -0.00292  -0.00835   0.00000  -0.00835   2.05476
    R8        2.30693  -0.00002  -0.00128   0.00000  -0.00121   2.30572
    R9        2.45971  -0.00167  -0.00354   0.00000  -0.00354   2.45618
   R10        3.82342  -0.00043   0.02390   0.00000   0.02389   3.84731
   R11        1.81594  -0.00137  -0.00009   0.00000  -0.00009   1.81586
   R12        1.91388   0.00048   0.00038   0.00000   0.00038   1.91426
   R13        1.90860   0.00030  -0.00081   0.00000  -0.00081   1.90779
   R14        3.98110  -0.00404  -0.03980   0.00000  -0.03987   3.94123
   R15        2.05154   0.00160   0.00308   0.00000   0.00308   2.05462
   R16        2.88535  -0.00110  -0.00039   0.00000  -0.00039   2.88496
   R17        2.87670  -0.00101  -0.00115   0.00000  -0.00115   2.87555
   R18        2.78626  -0.00390  -0.00252   0.00000  -0.00252   2.78374
   R19        2.04995  -0.00013  -0.00036   0.00000  -0.00036   2.04959
   R20        2.05195  -0.00029  -0.00024   0.00000  -0.00024   2.05170
   R21        2.05182   0.00011  -0.00026   0.00000  -0.00026   2.05156
   R22        1.91188   0.00000  -0.00030   0.00000  -0.00030   1.91158
   R23        2.28927   0.00007  -0.00064   0.00000  -0.00064   2.28864
   R24        2.48073   0.00044  -0.00077   0.00000  -0.00077   2.47996
   R25        1.90723   0.00046   0.00060   0.00000   0.00060   1.90783
   R26        3.87406  -0.00334  -0.00830   0.00000  -0.00830   3.86576
   R27        1.81000   0.00129   0.00062   0.00000   0.00062   1.81062
   R28        4.33761   0.00037  -0.03292   0.00000  -0.03292   4.30469
    A1        1.94126   0.00076   0.01509   0.00000   0.01509   1.95636
    A2        1.90794   0.00041   0.00079   0.00000   0.00079   1.90873
    A3        1.93681   0.00193  -0.00323   0.00000  -0.00323   1.93359
    A4        1.88392  -0.00024  -0.01339   0.00000  -0.01339   1.87052
    A5        1.92275  -0.00155  -0.00515   0.00000  -0.00514   1.91761
    A6        1.86890  -0.00145   0.00522   0.00000   0.00522   1.87412
    A7        1.96582   0.00415   0.02963   0.00000   0.02986   1.99568
    A8        1.98334  -0.00075   0.02153   0.00000   0.02184   2.00517
    A9        1.95132  -0.00144  -0.01355   0.00000  -0.01373   1.93759
   A10        1.82258   0.00067   0.00699   0.00000   0.00724   1.82982
   A11        1.83857  -0.00172  -0.02439   0.00000  -0.02441   1.81416
   A12        1.89199  -0.00096  -0.02566   0.00000  -0.02569   1.86631
   A13        2.10307  -0.00149  -0.00835   0.00000  -0.00835   2.09472
   A14        2.10279   0.00397   0.00384   0.00000   0.00390   2.10669
   A15        2.07688  -0.00247   0.00333   0.00000   0.00339   2.08028
   A16        2.02343   0.00027  -0.01476   0.00000  -0.01496   2.00847
   A17        1.98787  -0.00056  -0.00221   0.00000  -0.00221   1.98566
   A18        1.90484  -0.00024   0.01593   0.00000   0.01600   1.92084
   A19        1.88604   0.00300   0.01689   0.00000   0.01737   1.90341
   A20        1.88929   0.00040  -0.00809   0.00000  -0.00827   1.88102
   A21        1.83567   0.00034   0.01151   0.00000   0.01148   1.84716
   A22        1.81734   0.00085   0.01853   0.00000   0.01857   1.83591
   A23        2.12147  -0.00424  -0.04977   0.00000  -0.04974   2.07173
   A24        1.89463   0.00055   0.00245   0.00000   0.00245   1.89708
   A25        1.83014   0.00066   0.00151   0.00000   0.00150   1.83164
   A26        1.88790  -0.00072  -0.00864   0.00000  -0.00864   1.87926
   A27        1.99668  -0.00107  -0.00589   0.00000  -0.00588   1.99080
   A28        1.95998   0.00106  -0.00021   0.00000  -0.00021   1.95977
   A29        1.88746  -0.00052   0.01044   0.00000   0.01043   1.89789
   A30        1.89477   0.00047   0.00143   0.00000   0.00143   1.89620
   A31        1.96006  -0.00104   0.00016   0.00000   0.00016   1.96022
   A32        1.95034  -0.00061  -0.00302   0.00000  -0.00302   1.94732
   A33        1.86125   0.00052   0.00128   0.00000   0.00128   1.86253
   A34        1.89909   0.00007  -0.00046   0.00000  -0.00046   1.89863
   A35        1.89540   0.00067   0.00079   0.00000   0.00079   1.89619
   A36        2.13962  -0.00011   0.00236   0.00000   0.00236   2.14198
   A37        2.06949  -0.00146  -0.00415   0.00000  -0.00415   2.06534
   A38        2.07316   0.00160   0.00193   0.00000   0.00193   2.07509
   A39        1.91035   0.00269   0.00881   0.00000   0.00873   1.91909
   A40        1.91673   0.00225  -0.00565   0.00000  -0.00540   1.91133
   A41        2.05955  -0.00968  -0.02395   0.00000  -0.02381   2.03574
   A42        1.85106  -0.00125  -0.00223   0.00000  -0.00230   1.84876
   A43        1.73185   0.00334   0.04606   0.00000   0.04598   1.77783
   A44        1.97374   0.00350  -0.01613   0.00000  -0.01592   1.95783
   A45        1.98782  -0.00009  -0.00091   0.00000  -0.00091   1.98691
   A46        1.36487   0.00148   0.00686   0.00000   0.00710   1.37197
   A47        1.59038  -0.00013   0.03186   0.00000   0.03228   1.62265
   A48        1.84396  -0.00831  -0.10593   0.00000  -0.10651   1.73745
   A49        2.54776   0.00102   0.07666   0.00000   0.07668   2.62444
   A50        1.56276   0.00659   0.04751   0.00000   0.04646   1.60922
   A51        3.20884  -0.00683  -0.09907   0.00000  -0.09941   3.10943
   A52        3.00718  -0.00134   0.00054   0.00000   0.00040   3.00758
    D1       -0.90993  -0.00126   0.08906   0.00000   0.08920  -0.82073
    D2        1.15823   0.00209   0.13859   0.00000   0.13846   1.29670
    D3       -2.97629  -0.00089   0.10999   0.00000   0.10998  -2.86632
    D4       -2.98858  -0.00170   0.09582   0.00000   0.09596  -2.89262
    D5       -0.92042   0.00165   0.14535   0.00000   0.14522  -0.77519
    D6        1.22824  -0.00132   0.11675   0.00000   0.11674   1.34498
    D7        1.23717  -0.00134   0.09086   0.00000   0.09100   1.32817
    D8       -2.97785   0.00201   0.14039   0.00000   0.14027  -2.83758
    D9       -0.82919  -0.00096   0.11179   0.00000   0.11178  -0.71742
   D10        2.67445  -0.00015   0.07387   0.00000   0.07379   2.74825
   D11       -0.49944  -0.00002   0.04683   0.00000   0.04678  -0.45266
   D12        0.51435  -0.00212   0.02244   0.00000   0.02242   0.53677
   D13       -2.65955  -0.00199  -0.00460   0.00000  -0.00459  -2.66414
   D14       -1.47738  -0.00063   0.05763   0.00000   0.05764  -1.41974
   D15        1.63191  -0.00050   0.03059   0.00000   0.03063   1.66254
   D16       -0.82069  -0.00238  -0.05804   0.00000  -0.05803  -0.87872
   D17        1.16670  -0.00053  -0.02627   0.00000  -0.02633   1.14037
   D18       -2.78825  -0.00345  -0.08372   0.00000  -0.08366  -2.87191
   D19        1.32809   0.00280  -0.00119   0.00000  -0.00120   1.32689
   D20       -2.96770   0.00465   0.03059   0.00000   0.03050  -2.93721
   D21       -0.63948   0.00172  -0.02686   0.00000  -0.02683  -0.66630
   D22       -3.00151   0.00077  -0.03572   0.00000  -0.03575  -3.03725
   D23       -1.01412   0.00262  -0.00394   0.00000  -0.00405  -1.01817
   D24        1.31411  -0.00031  -0.06139   0.00000  -0.06138   1.25274
   D25       -0.09534   0.00084  -0.00841   0.00000  -0.00832  -0.10365
   D26        3.07808   0.00059   0.01821   0.00000   0.01827   3.09635
   D27        0.05047  -0.00036   0.03386   0.00000   0.03381   0.08428
   D28       -3.12294  -0.00021   0.00676   0.00000   0.00681  -3.11613
   D29       -0.23694   0.00029  -0.00495   0.00000  -0.00503  -0.24197
   D30       -2.81013  -0.00041  -0.07333   0.00000  -0.07311  -2.88325
   D31        0.50315  -0.00115   0.01542   0.00000   0.01547   0.51862
   D32       -2.50404   0.00019   0.01488   0.00000   0.01508  -2.48896
   D33        1.79675   0.00033   0.04300   0.00000   0.04279   1.83954
   D34       -1.52210  -0.00147  -0.00836   0.00000  -0.00830  -1.53040
   D35        1.75390  -0.00013  -0.00890   0.00000  -0.00870   1.74521
   D36       -0.22850   0.00001   0.01922   0.00000   0.01902  -0.20948
   D37        2.69951  -0.00002  -0.00780   0.00000  -0.00793   2.69158
   D38       -0.30767   0.00132  -0.00834   0.00000  -0.00833  -0.31600
   D39       -2.29008   0.00146   0.01977   0.00000   0.01939  -2.27069
   D40       -1.16139   0.00015   0.01178   0.00000   0.01178  -1.14961
   D41        0.89223   0.00048   0.01436   0.00000   0.01436   0.90659
   D42        3.02724   0.00014   0.01329   0.00000   0.01329   3.04053
   D43        3.08501  -0.00040   0.01180   0.00000   0.01180   3.09681
   D44       -1.14456  -0.00008   0.01438   0.00000   0.01438  -1.13018
   D45        0.99046  -0.00042   0.01331   0.00000   0.01331   1.00376
   D46        0.92510   0.00028   0.00252   0.00000   0.00252   0.92762
   D47        2.97872   0.00061   0.00510   0.00000   0.00510   2.98382
   D48       -1.16945   0.00027   0.00403   0.00000   0.00403  -1.16543
   D49        1.87120  -0.00004  -0.00865   0.00000  -0.00866   1.86254
   D50       -1.22360  -0.00065  -0.01240   0.00000  -0.01241  -1.23601
   D51       -2.33841   0.00048  -0.00790   0.00000  -0.00790  -2.34631
   D52        0.84997  -0.00013  -0.01165   0.00000  -0.01165   0.83832
   D53       -0.14013   0.00068  -0.00419   0.00000  -0.00419  -0.14432
   D54        3.04825   0.00008  -0.00795   0.00000  -0.00794   3.04031
   D55        2.52973   0.00059   0.01397   0.00000   0.01396   2.54370
   D56        0.50429  -0.00073   0.01487   0.00000   0.01483   0.51912
   D57       -1.79236   0.00100   0.06457   0.00000   0.06460  -1.72775
   D58        0.43932  -0.00028   0.01672   0.00000   0.01672   0.45604
   D59       -1.58613  -0.00160   0.01762   0.00000   0.01759  -1.56854
   D60        2.40041   0.00014   0.06733   0.00000   0.06736   2.46777
   D61       -1.78033   0.00074   0.01653   0.00000   0.01654  -1.76379
   D62        2.47741  -0.00058   0.01743   0.00000   0.01741   2.49482
   D63        0.18077   0.00116   0.06714   0.00000   0.06718   0.24795
   D64       -0.03700   0.00026  -0.00017   0.00000  -0.00017  -0.03717
   D65       -3.13361  -0.00029  -0.00379   0.00000  -0.00379  -3.13741
   D66        1.60809  -0.00218  -0.13173   0.00000  -0.13168   1.47641
   D67       -2.07197  -0.00128  -0.06959   0.00000  -0.06981  -2.14178
   D68       -2.61662  -0.00109  -0.10107   0.00000  -0.10093  -2.71755
   D69       -0.01350  -0.00019  -0.03893   0.00000  -0.03906  -0.05256
   D70       -0.66263   0.00045  -0.08546   0.00000  -0.08524  -0.74787
   D71        1.94049   0.00135  -0.02333   0.00000  -0.02337   1.91712
         Item               Value     Threshold  Converged?
 Maximum Force            0.009680     0.000450     NO 
 RMS     Force            0.001983     0.000300     NO 
 Maximum Displacement     0.682652     0.001800     NO 
 RMS     Displacement     0.176796     0.001200     NO 
 Predicted change in Energy=-4.054236D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:55:27 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.014337    2.426693   -0.716466
      2          6           0       -1.938011    1.506222   -0.164758
      3          1           0       -3.797353    1.876840   -1.232584
      4          1           0       -2.572216    3.105464   -1.436369
      5          1           0       -3.447658    3.030528    0.074908
      6          6           0       -2.470422    0.301140    0.584552
      7          8           0       -1.776114   -0.694056    0.712037
      8          8           0       -3.638635    0.336177    1.153240
      9          1           0       -4.127560    1.145944    0.984187
     10          7           0       -1.024224    0.949479   -1.172323
     11          1           0       -1.323604    2.021103    0.569882
     12          1           0       -1.553468    0.542226   -1.934016
     13          1           0       -0.486928    1.700290   -1.580743
     14          1           0        2.678936    1.509021   -1.027799
     15          6           0        2.737758    0.568195   -0.486032
     16          1           0        4.471290   -0.147159   -1.510167
     17          1           0        4.875277    0.857165   -0.146125
     18          6           0        4.187813    0.090700   -0.490650
     19          1           0        2.219543   -1.320304   -1.098746
     20          8           0        1.101868    0.503043    1.273089
     21          6           0        2.191090    0.878490    0.899742
     22          7           0        1.832991   -0.386853   -1.148816
     23          1           0        1.770261   -0.165349   -2.131799
     24          8           0        2.914236    1.623842    1.702077
     25          1           0        4.318541   -0.794508    0.124109
     26          1           0        3.759851    1.882433    1.333161
     27         29           0       -0.008526   -0.648078   -0.297146
     28         17           0        0.324321   -2.888469   -0.054444
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519910   0.000000
     3  H    1.087120   2.175951   0.000000
     4  H    1.083725   2.139342   1.746999   0.000000
     5  H    1.085660   2.158699   1.778432   1.748134   0.000000
     6  C    2.550777   1.515635   2.746918   3.458137   2.943516
     7  O    3.648684   2.374070   3.804795   4.436866   4.131891
     8  O    2.873292   2.449132   2.844467   3.938563   2.908402
     9  H    2.402458   2.498800   2.357396   3.481078   2.200162
    10  N    2.520023   1.469747   2.924700   2.667258   3.429195
    11  H    2.162816   1.087333   3.064168   2.599982   2.403235
    12  H    2.677271   2.051204   2.703372   2.802800   3.716905
    13  H    2.768109   2.036741   3.333361   2.518686   3.643711
    14  H    5.775154   4.696918   6.489957   5.503648   6.408283
    15  C    6.049274   4.779741   6.706531   5.961266   6.681100
    16  H    7.955457   6.754475   8.517282   7.758607   8.678704
    17  H    8.064411   6.844159   8.799696   7.885729   8.604860
    18  C    7.574881   6.295683   8.216060   7.461982   8.201394
    19  H    6.448227   5.113398   6.814887   6.531643   7.240468
    20  O    4.960031   3.509222   5.671691   5.254774   5.340600
    21  C    5.666174   4.310067   6.434669   5.753773   6.091559
    22  N    5.621349   4.332731   6.068945   5.628926   6.407905
    23  H    5.622653   4.518261   5.998120   5.480779   6.504603
    24  O    6.453054   5.200309   7.329507   6.492011   6.715664
    25  H    8.053186   6.672424   8.651269   8.070155   8.657203
    26  H    7.098367   5.903467   7.980878   7.018630   7.406045
    27  Cu   4.320295   2.895074   4.648168   4.686087   5.049574
    28  Cl   6.311565   4.944049   6.409709   6.799034   7.019906
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220137   0.000000
     8  O    1.299752   2.173713   0.000000
     9  H    1.902500   2.998160   0.960911   0.000000
    10  N    2.366102   2.611008   3.552397   3.784154   0.000000
    11  H    2.067288   2.756277   2.922097   2.966432   2.067192
    12  H    2.691117   2.929089   3.731157   3.937808   1.012981
    13  H    3.252747   3.556927   4.389615   4.487801   1.009559
    14  H    5.529425   5.265743   6.785587   7.106918   3.747982
    15  C    5.323777   4.837735   6.587825   7.044709   3.843030
    16  H    7.264723   6.653371   8.549751   9.046223   5.614039
    17  H    7.402861   6.883584   8.628238   9.078110   5.988800
    18  C    6.747773   6.134388   8.000995   8.510823   5.326116
    19  H    5.240072   4.431297   6.491042   7.120864   3.959717
    20  O    3.643639   3.167113   4.744953   5.276713   3.271027
    21  C    4.707693   4.271632   5.860380   6.324871   3.825799
    22  N    4.690124   4.072197   5.980044   6.513627   3.154365
    23  H    5.057625   4.576430   6.348162   6.798025   3.157940
    24  O    5.656231   5.324680   6.700704   7.094410   4.922237
    25  H    6.892204   6.123771   8.102729   8.708714   5.767787
    26  H    6.471260   6.137670   7.560481   7.929404   5.480440
    27  Cu   2.781967   2.035911   4.031138   4.671913   2.085610
    28  Cl   4.288649   3.132852   5.249939   6.097088   4.218776
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.917091   0.000000
    13  H    2.329835   1.613512   0.000000
    14  H    4.339947   4.434993   3.219476   0.000000
    15  C    4.440784   4.529012   3.588681   1.087256   0.000000
    16  H    6.527539   6.078866   5.291690   2.487599   2.136754
    17  H    6.347720   6.680158   5.614467   2.454829   2.183582
    18  C    5.935226   5.937128   5.062834   2.139363   1.526657
    19  H    5.148127   4.289791   4.084274   2.867256   2.051924
    20  O    2.946511   4.163877   3.478797   2.965336   2.403100
    21  C    3.710451   4.707969   3.741649   2.085900   1.521677
    22  N    4.326231   3.598310   3.150358   2.079569   1.473093
    23  H    4.653134   3.403962   2.979794   2.201823   2.045162
    24  O    4.404427   5.861012   4.727650   2.742403   2.435849
    25  H    6.321407   6.364215   5.676537   3.053104   2.174421
    26  H    5.142309   6.379809   5.153556   2.623346   2.466041
    27  Cu   3.099306   2.546177   2.718699   3.522695   3.009497
    28  Cl   5.216257   4.339187   4.903510   5.082278   4.237861
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.741404   0.000000
    18  C    1.084597   1.085714   0.000000
    19  H    2.572139   3.563956   2.496958   0.000000
    20  O    4.418403   4.046997   3.578248   3.193649   0.000000
    21  C    3.472598   2.880826   2.557481   2.971441   1.211095
    22  N    2.673696   3.436347   2.491270   1.011563   2.681806
    23  H    2.771699   3.824862   2.933171   1.613374   3.533661
    24  O    3.984894   2.801665   2.963204   4.122524   2.173683
    25  H    1.764441   1.763804   1.085638   2.485483   3.653872
    26  H    3.565095   2.117460   2.592247   4.306303   2.995196
    27  Cu   4.668093   5.112739   4.265266   2.461451   2.241360
    28  Cl   5.179890   5.894861   4.898193   2.672373   3.724148
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.434321   0.000000
    23  H    3.233720   1.009582   0.000000
    24  O    1.312339   3.652339   4.382750   0.000000
    25  H    2.815418   2.822141   3.461025   3.210993   0.000000
    26  H    1.912267   3.875907   4.489747   0.958140   2.989976
    27  Cu   2.932791   2.045670   2.600588   4.207262   4.349989
    28  Cl   4.311064   3.119586   3.717731   5.491264   4.513352
                   26         27         28
    26  H    0.000000
    27  Cu   4.823075   0.000000
    28  Cl   6.040680   2.277946   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.42D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.421435   -1.900811    0.951955
      2          6           0       -2.237931   -1.189567    0.316677
      3          1           0       -4.115713   -1.204759    1.415982
      4          1           0       -3.065611   -2.564948    1.730911
      5          1           0       -3.943211   -2.509668    0.220039
      6          6           0       -2.612325    0.003378   -0.539980
      7          8           0       -1.791423    0.879011   -0.759345
      8          8           0       -3.782109    0.075959   -1.101846
      9          1           0       -4.373862   -0.640911   -0.858387
     10          7           0       -1.243612   -0.672847    1.267722
     11          1           0       -1.708915   -1.848095   -0.367995
     12          1           0       -1.702468   -0.129617    1.989167
     13          1           0       -0.807471   -1.449403    1.743065
     14          1           0        2.347353   -1.742011    1.171671
     15          6           0        2.525712   -0.871296    0.545437
     16          1           0        4.353854   -0.308166    1.497540
     17          1           0        4.599605   -1.478273    0.231466
     18          6           0        4.027003   -0.597185    0.504570
     19          1           0        2.276372    1.118084    0.982001
     20          8           0        0.890061   -0.744768   -1.210560
     21          6           0        1.923353   -1.229347   -0.805291
     22          7           0        1.767677    0.254419    1.118281
     23          1           0        1.688835    0.134069    2.117558
     24          8           0        2.527968   -2.136204   -1.536237
     25          1           0        4.268079    0.202220   -0.189291
     26          1           0        3.335686   -2.472754   -1.145905
     27         29           0       -0.032852    0.685096    0.248007
     28         17           0        0.597029    2.827790   -0.200491
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6995495      0.3581787      0.2876283
 Leave Link  202 at Mon Jul 26 18:55:27 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.1906944060 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2179
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    294.031 Ang**2
 GePol: Cavity volume                                =    304.446 Ang**3
 Leave Link  301 at Mon Jul 26 18:55:27 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.25D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:55:28 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:55:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.003870    0.004124    0.001330 Ang=   0.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999828   -0.015313   -0.010240   -0.002195 Ang=  -2.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.71D-01
 Max alpha theta=  5.856 degrees.
 Max  beta theta=  5.939 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Mon Jul 26 18:55:30 2021, MaxMem=  4294967296 cpu:        30.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14244123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1673   1385.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2172.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.85D-12 for   1931   1769.
 E= -2747.58216669998    
 DIIS: error= 3.02D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58216669998     IErMin= 1 ErrMin= 3.02D-03
 ErrMax= 3.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-03 BMatP= 8.07D-03
 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.051 Goal=   None    Shift=    0.000
 Gap=   233.876 Goal=   None    Shift=    0.000
 GapD=  104.051 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.24D-03 MaxDP=1.77D-01              OVMax= 2.96D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.24D-04    CP:  1.01D+00
 E= -2747.58234142242     Delta-E=       -0.000174722441 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58234142242     IErMin= 2 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 8.07D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.117D-01 0.988D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.117D-01 0.988D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.92D-02 DE=-1.75D-04 OVMax= 1.86D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.29D-05    CP:  1.01D+00  1.06D+00
 E= -2747.58233510681     Delta-E=        0.000006315619 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58234142242     IErMin= 2 ErrMin= 1.19D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 7.31D-05
 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01
 Coeff-Com: -0.203D-02 0.562D+00 0.440D+00
 Coeff-En:   0.000D+00 0.586D+00 0.414D+00
 Coeff:     -0.899D-03 0.576D+00 0.425D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.80D-05 MaxDP=3.37D-03 DE= 6.32D-06 OVMax= 1.12D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  1.01D+00  1.08D+00  5.37D-01
 E= -2747.58235589948     Delta-E=       -0.000020792676 Rises=F Damp=F
 DIIS: error= 8.42D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58235589948     IErMin= 4 ErrMin= 8.42D-06
 ErrMax= 8.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 7.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.856D-03 0.146D+00 0.108D+00 0.746D+00
 Coeff:     -0.856D-03 0.146D+00 0.108D+00 0.746D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=2.12D-03 DE=-2.08D-05 OVMax= 6.70D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.01D+00  1.07D+00  5.33D-01  7.06D-01
 E= -2747.58235599372     Delta-E=       -0.000000094243 Rises=F Damp=F
 DIIS: error= 5.85D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58235599372     IErMin= 5 ErrMin= 5.85D-06
 ErrMax= 5.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 5.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-05-0.408D-01-0.340D-01 0.371D+00 0.703D+00
 Coeff:     -0.607D-05-0.408D-01-0.340D-01 0.371D+00 0.703D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.69D-06 MaxDP=1.20D-03 DE=-9.42D-08 OVMax= 5.86D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  1.01D+00  1.07D+00  5.36D-01  9.12D-01  7.74D-01
 E= -2747.58235603827     Delta-E=       -0.000000044543 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58235603827     IErMin= 6 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04-0.273D-01-0.216D-01 0.130D+00 0.322D+00 0.597D+00
 Coeff:      0.442D-04-0.273D-01-0.216D-01 0.130D+00 0.322D+00 0.597D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=4.15D-04 DE=-4.45D-08 OVMax= 3.70D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.01D+00  1.07D+00  5.39D-01  8.64D-01  8.79D-01
                    CP:  7.43D-01
 E= -2747.58235604791     Delta-E=       -0.000000009648 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58235604791     IErMin= 7 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 2.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04-0.178D-02-0.765D-03-0.308D-01-0.305D-01 0.260D+00
 Coeff-Com:  0.804D+00
 Coeff:      0.186D-04-0.178D-02-0.765D-03-0.308D-01-0.305D-01 0.260D+00
 Coeff:      0.804D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.96D-04 DE=-9.65D-09 OVMax= 5.41D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.70D-07    CP:  1.01D+00  1.07D+00  5.40D-01  8.95D-01  8.62D-01
                    CP:  1.03D+00  1.10D+00
 E= -2747.58235605837     Delta-E=       -0.000000010459 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58235605837     IErMin= 8 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 8.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.157D-01 0.127D-01-0.802D-01-0.195D+00-0.332D+00
 Coeff-Com:  0.103D+00 0.148D+01
 Coeff:     -0.235D-04 0.157D-01 0.127D-01-0.802D-01-0.195D+00-0.332D+00
 Coeff:      0.103D+00 0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=3.07D-04 DE=-1.05D-08 OVMax= 1.06D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.01D+00  1.07D+00  5.39D-01  8.75D-01  9.35D-01
                    CP:  1.31D+00  1.61D+00  2.09D+00
 E= -2747.58235607577     Delta-E=       -0.000000017392 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58235607577     IErMin= 9 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 5.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04 0.592D-02 0.371D-02 0.142D-01-0.187D-01-0.371D+00
 Coeff-Com: -0.852D+00 0.302D+00 0.192D+01
 Coeff:     -0.272D-04 0.592D-02 0.371D-02 0.142D-01-0.187D-01-0.371D+00
 Coeff:     -0.852D+00 0.302D+00 0.192D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=3.07D-04 DE=-1.74D-08 OVMax= 1.99D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.68D-07    CP:  1.01D+00  1.07D+00  5.37D-01  8.68D-01  1.03D+00
                    CP:  1.81D+00  2.07D+00  3.00D+00  2.84D+00
 E= -2747.58235609798     Delta-E=       -0.000000022215 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58235609798     IErMin=10 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 3.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-05-0.101D-01-0.890D-02 0.716D-01 0.147D+00 0.104D+00
 Coeff-Com: -0.448D+00-0.105D+01 0.807D+00 0.139D+01
 Coeff:      0.722D-05-0.101D-01-0.890D-02 0.716D-01 0.147D+00 0.104D+00
 Coeff:     -0.448D+00-0.105D+01 0.807D+00 0.139D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=2.71D-04 DE=-2.22D-08 OVMax= 1.95D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.88D-07    CP:  1.01D+00  1.07D+00  5.36D-01  8.63D-01  1.13D+00
                    CP:  2.24D+00  2.29D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.58235610721     Delta-E=       -0.000000009224 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58235610721     IErMin=11 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D-05-0.432D-02-0.362D-02 0.208D-01 0.523D-01 0.812D-01
 Coeff-Com:  0.119D-01-0.426D+00-0.177D-01 0.467D+00 0.819D+00
 Coeff:      0.653D-05-0.432D-02-0.362D-02 0.208D-01 0.523D-01 0.812D-01
 Coeff:      0.119D-01-0.426D+00-0.177D-01 0.467D+00 0.819D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=3.94D-05 DE=-9.22D-09 OVMax= 3.46D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.01D+00  1.07D+00  5.36D-01  8.62D-01  1.15D+00
                    CP:  2.27D+00  2.28D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.21D+00
 E= -2747.58235610758     Delta-E=       -0.000000000372 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58235610758     IErMin=12 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-06 0.146D-02 0.129D-02-0.122D-01-0.221D-01-0.145D-01
 Coeff-Com:  0.122D+00 0.137D+00-0.179D+00-0.224D+00 0.167D+00 0.102D+01
 Coeff:     -0.271D-06 0.146D-02 0.129D-02-0.122D-01-0.221D-01-0.145D-01
 Coeff:      0.122D+00 0.137D+00-0.179D+00-0.224D+00 0.167D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=3.91D-05 DE=-3.72D-10 OVMax= 9.92D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.92D-08    CP:  1.01D+00  1.07D+00  5.36D-01  8.60D-01  1.16D+00
                    CP:  2.25D+00  2.21D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.29D+00  1.83D+00
 E= -2747.58235610776     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58235610776     IErMin=13 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-06 0.821D-03 0.697D-03-0.445D-02-0.103D-01-0.144D-01
 Coeff-Com:  0.140D-01 0.774D-01-0.179D-01-0.958D-01-0.946D-01 0.123D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.977D-06 0.821D-03 0.697D-03-0.445D-02-0.103D-01-0.144D-01
 Coeff:      0.140D-01 0.774D-01-0.179D-01-0.958D-01-0.946D-01 0.123D+00
 Coeff:      0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.38D-05 DE=-1.78D-10 OVMax= 2.81D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.01D+00  1.07D+00  5.36D-01  8.61D-01  1.16D+00
                    CP:  2.24D+00  2.20D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.31D+00  2.25D+00  1.44D+00
 E= -2747.58235610775     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58235610776     IErMin=14 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-07-0.542D-03-0.471D-03 0.465D-02 0.841D-02 0.384D-02
 Coeff-Com: -0.485D-01-0.495D-01 0.740D-01 0.834D-01-0.855D-01-0.442D+00
 Coeff-Com:  0.142D+00 0.131D+01
 Coeff:      0.541D-07-0.542D-03-0.471D-03 0.465D-02 0.841D-02 0.384D-02
 Coeff:     -0.485D-01-0.495D-01 0.740D-01 0.834D-01-0.855D-01-0.442D+00
 Coeff:      0.142D+00 0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.51D-05 DE= 2.73D-12 OVMax= 3.31D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.01D+00  1.07D+00  5.36D-01  8.62D-01  1.15D+00
                    CP:  2.22D+00  2.17D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.31D+00  2.64D+00  1.88D+00  2.29D+00
 E= -2747.58235610780     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58235610780     IErMin=15 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.152D-02-0.129D-02 0.945D-02 0.205D-01 0.212D-01
 Coeff-Com: -0.544D-01-0.145D+00 0.801D-01 0.196D+00 0.801D-01-0.475D+00
 Coeff-Com: -0.136D+01 0.941D+00 0.169D+01
 Coeff:      0.139D-05-0.152D-02-0.129D-02 0.945D-02 0.205D-01 0.212D-01
 Coeff:     -0.544D-01-0.145D+00 0.801D-01 0.196D+00 0.801D-01-0.475D+00
 Coeff:     -0.136D+01 0.941D+00 0.169D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=6.07D-05 DE=-4.46D-11 OVMax= 7.13D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.83D-08    CP:  1.01D+00  1.07D+00  5.36D-01  8.65D-01  1.15D+00
                    CP:  2.20D+00  2.14D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.32D+00  3.00D+00  2.63D+00  3.00D+00  2.95D+00
 E= -2747.58235610777     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 6.58D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58235610780     IErMin=16 ErrMin= 6.58D-08
 ErrMax= 6.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 9.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-06-0.191D-03-0.166D-03 0.492D-03 0.194D-02 0.602D-02
 Coeff-Com:  0.913D-02-0.192D-01-0.184D-01 0.186D-01 0.783D-01 0.978D-01
 Coeff-Com: -0.569D+00-0.460D+00 0.633D+00 0.122D+01
 Coeff:      0.449D-06-0.191D-03-0.166D-03 0.492D-03 0.194D-02 0.602D-02
 Coeff:      0.913D-02-0.192D-01-0.184D-01 0.186D-01 0.783D-01 0.978D-01
 Coeff:     -0.569D+00-0.460D+00 0.633D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.98D-07 MaxDP=4.30D-05 DE= 2.73D-11 OVMax= 5.18D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.37D-08    CP:  1.01D+00  1.07D+00  5.37D-01  8.68D-01  1.14D+00
                    CP:  2.19D+00  2.12D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00
 E= -2747.58235610785     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58235610785     IErMin=17 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 3.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-06 0.404D-03 0.330D-03-0.273D-02-0.583D-02-0.409D-02
 Coeff-Com:  0.184D-01 0.399D-01-0.311D-01-0.540D-01-0.124D-02 0.176D+00
 Coeff-Com:  0.241D+00-0.424D+00-0.296D+00 0.332D+00 0.101D+01
 Coeff:     -0.286D-06 0.404D-03 0.330D-03-0.273D-02-0.583D-02-0.409D-02
 Coeff:      0.184D-01 0.399D-01-0.311D-01-0.540D-01-0.124D-02 0.176D+00
 Coeff:      0.241D+00-0.424D+00-0.296D+00 0.332D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.99D-05 DE=-7.82D-11 OVMax= 1.73D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.01D+00  1.07D+00  5.37D-01  8.70D-01  1.14D+00
                    CP:  2.20D+00  2.11D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.49D+00
 E= -2747.58235610777     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 7.99D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58235610785     IErMin=18 ErrMin= 7.99D-09
 ErrMax= 7.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 5.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-07 0.181D-04 0.103D-04 0.208D-04-0.209D-03-0.462D-03
 Coeff-Com: -0.199D-02 0.211D-02 0.297D-02-0.160D-02-0.101D-01-0.172D-01
 Coeff-Com:  0.645D-01 0.697D-01-0.636D-01-0.175D+00-0.358D-01 0.117D+01
 Coeff:     -0.574D-07 0.181D-04 0.103D-04 0.208D-04-0.209D-03-0.462D-03
 Coeff:     -0.199D-02 0.211D-02 0.297D-02-0.160D-02-0.101D-01-0.172D-01
 Coeff:      0.645D-01 0.697D-01-0.636D-01-0.175D+00-0.358D-01 0.117D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=4.42D-06 DE= 8.19D-11 OVMax= 3.52D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.81D-09    CP:  1.01D+00  1.07D+00  5.37D-01  8.70D-01  1.14D+00
                    CP:  2.20D+00  2.12D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.63D+00  1.58D+00
 E= -2747.58235610782     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 6.46D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58235610785     IErMin=19 ErrMin= 6.46D-09
 ErrMax= 6.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-14 BMatP= 1.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-07-0.953D-04-0.797D-04 0.691D-03 0.138D-02 0.954D-03
 Coeff-Com: -0.526D-02-0.923D-02 0.848D-02 0.130D-01-0.204D-02-0.474D-01
 Coeff-Com: -0.435D-01 0.124D+00 0.555D-01-0.128D+00-0.258D+00 0.298D+00
 Coeff-Com:  0.991D+00
 Coeff:      0.564D-07-0.953D-04-0.797D-04 0.691D-03 0.138D-02 0.954D-03
 Coeff:     -0.526D-02-0.923D-02 0.848D-02 0.130D-01-0.204D-02-0.474D-01
 Coeff:     -0.435D-01 0.124D+00 0.555D-01-0.128D+00-0.258D+00 0.298D+00
 Coeff:      0.991D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=2.70D-06 DE=-5.09D-11 OVMax= 1.65D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.80D-09    CP:  1.01D+00  1.07D+00  5.37D-01  8.70D-01  1.14D+00
                    CP:  2.20D+00  2.12D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.70D+00  1.86D+00  1.42D+00
 E= -2747.58235610784     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 5.45D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58235610785     IErMin=20 ErrMin= 5.45D-09
 ErrMax= 5.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 5.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-07-0.252D-04-0.178D-04 0.107D-03 0.344D-03 0.348D-03
 Coeff-Com:  0.902D-04-0.260D-02 0.845D-04 0.298D-02 0.418D-02-0.107D-02
 Coeff-Com: -0.369D-01-0.541D-02 0.347D-01 0.549D-01-0.264D-01-0.494D+00
 Coeff-Com:  0.202D+00 0.127D+01
 Coeff:      0.355D-07-0.252D-04-0.178D-04 0.107D-03 0.344D-03 0.348D-03
 Coeff:      0.902D-04-0.260D-02 0.845D-04 0.298D-02 0.418D-02-0.107D-02
 Coeff:     -0.369D-01-0.541D-02 0.347D-01 0.549D-01-0.264D-01-0.494D+00
 Coeff:      0.202D+00 0.127D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.78D-06 DE=-2.64D-11 OVMax= 2.01D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58235610772     Delta-E=        0.000000000124 Rises=F Damp=F
 DIIS: error= 4.60D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58235610785     IErMin=20 ErrMin= 4.60D-09
 ErrMax= 4.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-14 BMatP= 3.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.79D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.88D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.11D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.11D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.35D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.656D-03-0.873D-04-0.646D-03-0.499D-03 0.356D-03 0.529D-02
 Coeff-Com:  0.769D-02-0.280D-01-0.124D-01 0.379D-01 0.991D-01-0.720D-01
 Coeff-Com: -0.544D+00-0.224D+00 0.173D+01
 Coeff:      0.656D-03-0.873D-04-0.646D-03-0.499D-03 0.356D-03 0.529D-02
 Coeff:      0.769D-02-0.280D-01-0.124D-01 0.379D-01 0.991D-01-0.720D-01
 Coeff:     -0.544D+00-0.224D+00 0.173D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.13D-09 MaxDP=1.00D-06 DE= 1.24D-10 OVMax= 2.81D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.08D-09    CP:  1.00D+00
 E= -2747.58235610771     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 3.07D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58235610785     IErMin=16 ErrMin= 3.07D-09
 ErrMax= 3.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 2.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.30D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.507D-04 0.101D-03-0.463D-04-0.583D-03 0.927D-04 0.567D-02
 Coeff-Com:  0.151D-02-0.351D-02-0.149D-01 0.942D-02 0.135D+00-0.218D+00
 Coeff-Com: -0.663D+00 0.386D+00 0.136D+01
 Coeff:     -0.507D-04 0.101D-03-0.463D-04-0.583D-03 0.927D-04 0.567D-02
 Coeff:      0.151D-02-0.351D-02-0.149D-01 0.942D-02 0.135D+00-0.218D+00
 Coeff:     -0.663D+00 0.386D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.46D-06 DE= 1.00D-11 OVMax= 3.14D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.77D-09    CP:  1.00D+00  1.68D+00
 E= -2747.58235610774     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.79D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.58235610785     IErMin=16 ErrMin= 1.79D-09
 ErrMax= 1.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-15 BMatP= 1.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.904D-04-0.250D-04-0.806D-03-0.113D-02 0.793D-02 0.917D-02
 Coeff-Com: -0.593D-02-0.329D-01-0.145D-01 0.253D+00 0.749D-01-0.551D+00
 Coeff-Com: -0.465D+00 0.713D+00 0.101D+01
 Coeff:      0.904D-04-0.250D-04-0.806D-03-0.113D-02 0.793D-02 0.917D-02
 Coeff:     -0.593D-02-0.329D-01-0.145D-01 0.253D+00 0.749D-01-0.551D+00
 Coeff:     -0.465D+00 0.713D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.49D-06 DE=-2.73D-11 OVMax= 2.11D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.90D-09    CP:  1.00D+00  2.09D+00  1.67D+00
 E= -2747.58235610770     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 8.29D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58235610785     IErMin=16 ErrMin= 8.29D-10
 ErrMax= 8.29D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 7.02D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.09D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.142D-03-0.432D-03-0.255D-02-0.256D-02 0.637D-02 0.377D-02
 Coeff-Com: -0.338D-02-0.187D-01-0.206D-01 0.144D+00 0.183D+00-0.270D+00
 Coeff-Com: -0.459D+00 0.180D+00 0.126D+01
 Coeff:      0.142D-03-0.432D-03-0.255D-02-0.256D-02 0.637D-02 0.377D-02
 Coeff:     -0.338D-02-0.187D-01-0.206D-01 0.144D+00 0.183D+00-0.270D+00
 Coeff:     -0.459D+00 0.180D+00 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.37D-09 MaxDP=9.42D-07 DE= 3.64D-11 OVMax= 1.27D-07

 Error on total polarization charges =  0.01487
 SCF Done:  E(UBHandHLYP) =  -2747.58235611     A.U. after   24 cycles
            NFock= 24  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739153105651D+03 PE=-9.637326017354D+03 EE= 2.585399861190D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:59:01 2021, MaxMem=  4294967296 cpu:      3351.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12521452D+03


 **** Warning!!: The largest beta MO coefficient is  0.10694192D+03

 Leave Link  801 at Mon Jul 26 18:59:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:59:01 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:59:01 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:03:26 2021, MaxMem=  4294967296 cpu:      4224.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.55D+00 5.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-03 5.70D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-05 5.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-07 4.31D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-09 4.34D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-11 4.57D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-13 2.87D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-15 3.10D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.42D-16 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.34 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:20:45 2021, MaxMem=  4294967296 cpu:     16618.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Mon Jul 26 19:20:53 2021, MaxMem=  4294967296 cpu:       137.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:20:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:24:29 2021, MaxMem=  4294967296 cpu:      3446.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.11035977D-01-5.95541389D+00 4.10647205D+00
 Polarizability= 1.71505407D+02 3.97486458D+00 1.60087885D+02
                 5.14227855D+00-3.94283777D+00 1.34439698D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001142899    0.000540058   -0.001798246
      2        6          -0.004065010   -0.006300906   -0.002604616
      3        1           0.000463486   -0.000122863    0.000346648
      4        1           0.000509590    0.001751715    0.001112129
      5        1          -0.001157994    0.000224621   -0.000581827
      6        6           0.001711331    0.003042242    0.006037827
      7        8          -0.000110573   -0.001456738   -0.002194805
      8        8          -0.000575854   -0.000577704    0.000349678
      9        1           0.000764193   -0.000824577    0.000506498
     10        7           0.000542227    0.000108093    0.000657549
     11        1          -0.000283024    0.003089678   -0.000830796
     12        1          -0.000060099    0.001758831   -0.000982372
     13        1           0.002640567   -0.001177326    0.000482544
     14        1          -0.000507647    0.000381971   -0.000272079
     15        6          -0.001224326    0.000700450   -0.000134781
     16        1           0.000037603   -0.000123275    0.000127299
     17        1          -0.000725855    0.000016901    0.000422199
     18        6          -0.000020678    0.000053577   -0.000136031
     19        1           0.000183592    0.000081038    0.000041841
     20        8          -0.000064775   -0.000447650   -0.000540341
     21        6          -0.000350829   -0.000336529   -0.000091145
     22        7           0.000391816    0.000033613    0.000298481
     23        1           0.000238445   -0.000101487   -0.000209935
     24        8           0.000199369   -0.000179279    0.000273962
     25        1          -0.000427008   -0.000174688    0.000121487
     26        1           0.000863600    0.000211951   -0.000393429
     27       29          -0.000017176   -0.000243230   -0.000366983
     28       17          -0.000097868    0.000071514    0.000359241
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006300906 RMS     0.001389308
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 19:24:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003147702 RMS     0.000863270
 Search for a local minimum.
 Step number   8 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86327D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00124   0.00061   0.00216   0.00253   0.00299
     Eigenvalues ---    0.00321   0.00364   0.01048   0.01220   0.01254
     Eigenvalues ---    0.01557   0.01938   0.02129   0.02764   0.03265
     Eigenvalues ---    0.03652   0.03757   0.03994   0.04056   0.04500
     Eigenvalues ---    0.04568   0.04671   0.04794   0.04842   0.04893
     Eigenvalues ---    0.04922   0.05170   0.05612   0.05705   0.06042
     Eigenvalues ---    0.06181   0.07224   0.07370   0.08499   0.09093
     Eigenvalues ---    0.10116   0.12128   0.12660   0.13176   0.13322
     Eigenvalues ---    0.13757   0.14372   0.15603   0.16128   0.16975
     Eigenvalues ---    0.17197   0.18150   0.18184   0.20043   0.21107
     Eigenvalues ---    0.24511   0.24773   0.26199   0.29859   0.30793
     Eigenvalues ---    0.31832   0.34154   0.34408   0.35836   0.36015
     Eigenvalues ---    0.36128   0.36202   0.36288   0.36401   0.36455
     Eigenvalues ---    0.36881   0.36947   0.46756   0.47068   0.47886
     Eigenvalues ---    0.48017   0.49755   0.51582   0.55493   0.56613
     Eigenvalues ---    0.82093   0.84516   0.91955
 Eigenvalue     1 is  -1.24D-03 should be greater than     0.000000 Eigenvector:
                          D11       D15       D13       D10       D14
   1                    0.28656   0.28495   0.26818   0.26237   0.26076
                          D12       D26       D25       D18       D24
   1                    0.24399  -0.22078  -0.19670  -0.17494  -0.17375
 RFO step:  Lambda=-4.11957326D-03 EMin=-1.23544755D-03
 Quintic linear search produced a step of -0.13064.
 Iteration  1 RMS(Cart)=  0.20389330 RMS(Int)=  0.01774420
 Iteration  2 RMS(Cart)=  0.03377310 RMS(Int)=  0.00197742
 Iteration  3 RMS(Cart)=  0.00073789 RMS(Int)=  0.00192698
 Iteration  4 RMS(Cart)=  0.00000067 RMS(Int)=  0.00192698
 ITry= 1 IFail=0 DXMaxC= 9.49D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87221   0.00109   0.00008   0.01138   0.01145   2.88367
    R2        2.05436  -0.00045   0.00008  -0.00149  -0.00141   2.05295
    R3        2.04794   0.00056   0.00004   0.00153   0.00157   2.04951
    R4        2.05160   0.00018  -0.00014   0.00016   0.00002   2.05162
    R5        2.86414   0.00215  -0.00002  -0.00085  -0.00207   2.86206
    R6        2.77742   0.00133  -0.00026  -0.00344  -0.00543   2.77199
    R7        2.05476   0.00075  -0.00041   0.00421   0.00381   2.05857
    R8        2.30572   0.00090  -0.00007  -0.00067  -0.00001   2.30571
    R9        2.45618   0.00017  -0.00017   0.00281   0.00264   2.45882
   R10        3.84731  -0.00058   0.00116  -0.04314  -0.03999   3.80732
   R11        1.81586  -0.00118   0.00000  -0.00370  -0.00370   1.81216
   R12        1.91426   0.00006   0.00002  -0.00140  -0.00138   1.91287
   R13        1.90779   0.00034  -0.00004   0.00030   0.00026   1.90805
   R14        3.94123  -0.00099  -0.00192  -0.01435  -0.01652   3.92471
   R15        2.05462   0.00050   0.00015   0.00133   0.00148   2.05610
   R16        2.88496  -0.00101  -0.00002  -0.00247  -0.00249   2.88247
   R17        2.87555  -0.00106  -0.00006  -0.00203  -0.00209   2.87347
   R18        2.78374  -0.00161  -0.00012  -0.00058  -0.00070   2.78304
   R19        2.04959  -0.00008  -0.00002  -0.00078  -0.00080   2.04879
   R20        2.05170  -0.00031  -0.00001  -0.00058  -0.00059   2.05111
   R21        2.05156   0.00016  -0.00001   0.00101   0.00100   2.05256
   R22        1.91158  -0.00001  -0.00001   0.00057   0.00056   1.91214
   R23        2.28864   0.00004  -0.00003  -0.00054  -0.00058   2.28806
   R24        2.47996   0.00052  -0.00004   0.00031   0.00027   2.48023
   R25        1.90783   0.00018   0.00003   0.00026   0.00029   1.90812
   R26        3.86576  -0.00103  -0.00040  -0.00845  -0.00885   3.85690
   R27        1.81062   0.00096   0.00003   0.00149   0.00152   1.81214
   R28        4.30469  -0.00005  -0.00160   0.01039   0.00879   4.31349
    A1        1.95636  -0.00074   0.00073  -0.00962  -0.00885   1.94750
    A2        1.90873   0.00009   0.00004  -0.00941  -0.00932   1.89941
    A3        1.93359   0.00153  -0.00016   0.02456   0.02448   1.95807
    A4        1.87052   0.00076  -0.00065   0.02637   0.02573   1.89625
    A5        1.91761  -0.00060  -0.00025  -0.01430  -0.01449   1.90311
    A6        1.87412  -0.00108   0.00025  -0.01809  -0.01775   1.85636
    A7        1.99568   0.00252   0.00141   0.00121   0.00717   2.00285
    A8        2.00517  -0.00126   0.00101  -0.02589  -0.02256   1.98261
    A9        1.93759  -0.00100  -0.00063  -0.01116  -0.01385   1.92374
   A10        1.82982   0.00012   0.00031   0.03292   0.02543   1.85525
   A11        1.81416  -0.00079  -0.00118   0.00508   0.00454   1.81870
   A12        1.86631   0.00041  -0.00124   0.00244   0.00260   1.86891
   A13        2.09472  -0.00065  -0.00041   0.02323   0.01407   2.10879
   A14        2.10669   0.00232   0.00018  -0.01000  -0.00535   2.10134
   A15        2.08028  -0.00163   0.00015  -0.01326  -0.00884   2.07144
   A16        2.00847   0.00041  -0.00069   0.02655   0.01663   2.02510
   A17        1.98566  -0.00002  -0.00011   0.00412   0.00401   1.98967
   A18        1.92084  -0.00054   0.00077  -0.00908  -0.00717   1.91367
   A19        1.90341   0.00128   0.00076   0.00766   0.01285   1.91626
   A20        1.88102   0.00031  -0.00037   0.05282   0.04455   1.92558
   A21        1.84716  -0.00009   0.00056   0.00164   0.00031   1.84746
   A22        1.83591   0.00069   0.00089  -0.02362  -0.02157   1.81434
   A23        2.07173  -0.00169  -0.00242  -0.03215  -0.03213   2.03960
   A24        1.89708   0.00043   0.00012   0.00955   0.00970   1.90678
   A25        1.83164   0.00026   0.00007   0.00555   0.00566   1.83730
   A26        1.87926  -0.00004  -0.00042   0.00276   0.00232   1.88158
   A27        1.99080  -0.00084  -0.00029  -0.01515  -0.01544   1.97535
   A28        1.95977   0.00020  -0.00001  -0.00254  -0.00261   1.95716
   A29        1.89789   0.00004   0.00051   0.00140   0.00181   1.89970
   A30        1.89620   0.00046   0.00007   0.00817   0.00825   1.90445
   A31        1.96022  -0.00081   0.00001  -0.00456  -0.00458   1.95565
   A32        1.94732  -0.00057  -0.00015  -0.00696  -0.00712   1.94020
   A33        1.86253   0.00040   0.00006   0.00297   0.00304   1.86556
   A34        1.89863   0.00009  -0.00002   0.00123   0.00122   1.89985
   A35        1.89619   0.00050   0.00004  -0.00023  -0.00023   1.89596
   A36        2.14198  -0.00036   0.00011  -0.00452  -0.00442   2.13756
   A37        2.06534  -0.00086  -0.00020   0.00382   0.00360   2.06894
   A38        2.07509   0.00124   0.00009   0.00112   0.00119   2.07628
   A39        1.91909   0.00075   0.00044  -0.00369  -0.00324   1.91585
   A40        1.91133   0.00076  -0.00031   0.00100   0.00077   1.91210
   A41        2.03574  -0.00315  -0.00118  -0.01720  -0.01836   2.01738
   A42        1.84876  -0.00042  -0.00010  -0.00153  -0.00171   1.84705
   A43        1.77783   0.00105   0.00225   0.00701   0.00916   1.78699
   A44        1.95783   0.00124  -0.00081   0.01548   0.01465   1.97248
   A45        1.98691  -0.00007  -0.00004   0.00230   0.00225   1.98916
   A46        1.37197   0.00073   0.00030   0.00241   0.00270   1.37467
   A47        1.62265  -0.00020   0.00149   0.02076   0.03010   1.65275
   A48        1.73745  -0.00185  -0.00507   0.01422   0.00921   1.74666
   A49        2.62444   0.00066   0.00372  -0.08967  -0.08661   2.53783
   A50        1.60922   0.00140   0.00245   0.01813   0.02068   1.62990
   A51        3.10943  -0.00112  -0.00477   0.01663   0.01191   3.12134
   A52        3.00758  -0.00054   0.00004  -0.09557  -0.09629   2.91129
    D1       -0.82073  -0.00072   0.00431  -0.10373  -0.09686  -0.91759
    D2        1.29670   0.00048   0.00675  -0.07869  -0.07469   1.22201
    D3       -2.86632  -0.00068   0.00534  -0.10317  -0.09761  -2.96392
    D4       -2.89262  -0.00126   0.00464  -0.12444  -0.11727  -3.00989
    D5       -0.77519  -0.00006   0.00708  -0.09940  -0.09509  -0.87029
    D6        1.34498  -0.00122   0.00567  -0.12387  -0.11801   1.22696
    D7        1.32817  -0.00091   0.00440  -0.11119  -0.10424   1.22393
    D8       -2.83758   0.00029   0.00684  -0.08615  -0.08206  -2.91964
    D9       -0.71742  -0.00086   0.00543  -0.11063  -0.10498  -0.82240
   D10        2.74825  -0.00131   0.00360  -0.28186  -0.27713   2.47112
   D11       -0.45266  -0.00040   0.00228  -0.28283  -0.27967  -0.73233
   D12        0.53677  -0.00146   0.00109  -0.27449  -0.27253   0.26424
   D13       -2.66414  -0.00055  -0.00023  -0.27546  -0.27507  -2.93921
   D14       -1.41974  -0.00166   0.00280  -0.29151  -0.28709  -1.70683
   D15        1.66254  -0.00075   0.00148  -0.29248  -0.28963   1.37291
   D16       -0.87872  -0.00055  -0.00282   0.17441   0.17084  -0.70788
   D17        1.14037  -0.00023  -0.00127   0.17568   0.17450   1.31487
   D18       -2.87191  -0.00125  -0.00407   0.17827   0.17594  -2.69597
   D19        1.32689   0.00195  -0.00006   0.18400   0.18426   1.51115
   D20       -2.93721   0.00226   0.00150   0.18527   0.18792  -2.74929
   D21       -0.66630   0.00124  -0.00131   0.18786   0.18936  -0.47694
   D22       -3.03725   0.00128  -0.00173   0.20445   0.20137  -2.83588
   D23       -1.01817   0.00159  -0.00018   0.20573   0.20503  -0.81314
   D24        1.25274   0.00058  -0.00298   0.20832   0.20647   1.45921
   D25       -0.10365   0.00061  -0.00042   0.20530   0.20748   0.10383
   D26        3.09635  -0.00042   0.00088   0.20617   0.20988  -2.97696
   D27        0.08428  -0.00078   0.00165  -0.12376  -0.12179  -0.03750
   D28       -3.11613   0.00015   0.00032  -0.12350  -0.12350   3.04355
   D29       -0.24197   0.00010  -0.00023  -0.06128  -0.06181  -0.30378
   D30       -2.88325  -0.00047  -0.00359   0.04049   0.03705  -2.84620
   D31        0.51862  -0.00073   0.00074  -0.08403  -0.08516   0.43346
   D32       -2.48896  -0.00018   0.00070   0.01154   0.01113  -2.47783
   D33        1.83954  -0.00023   0.00212   0.02348   0.02318   1.86272
   D34       -1.53040  -0.00059  -0.00041  -0.08665  -0.08659  -1.61699
   D35        1.74521  -0.00005  -0.00046   0.00891   0.00970   1.75491
   D36       -0.20948  -0.00009   0.00096   0.02086   0.02175  -0.18773
   D37        2.69158   0.00002  -0.00036  -0.05139  -0.05327   2.63831
   D38       -0.31600   0.00056  -0.00041   0.04417   0.04302  -0.27298
   D39       -2.27069   0.00051   0.00101   0.05612   0.05507  -2.21561
   D40       -1.14961  -0.00007   0.00057   0.00734   0.00789  -1.14172
   D41        0.90659   0.00023   0.00070   0.01352   0.01419   0.92078
   D42        3.04053  -0.00012   0.00065   0.00480   0.00545   3.04598
   D43        3.09681  -0.00017   0.00057   0.00315   0.00376   3.10056
   D44       -1.13018   0.00013   0.00070   0.00934   0.01006  -1.12012
   D45        1.00376  -0.00022   0.00065   0.00061   0.00131   1.00508
   D46        0.92762   0.00028   0.00012   0.01547   0.01556   0.94318
   D47        2.98382   0.00059   0.00025   0.02165   0.02187   3.00569
   D48       -1.16543   0.00023   0.00020   0.01293   0.01312  -1.15231
   D49        1.86254   0.00000  -0.00042  -0.04173  -0.04215   1.82039
   D50       -1.23601  -0.00032  -0.00060  -0.05330  -0.05389  -1.28990
   D51       -2.34631   0.00023  -0.00038  -0.03473  -0.03513  -2.38144
   D52        0.83832  -0.00009  -0.00057  -0.04630  -0.04687   0.79145
   D53       -0.14432  -0.00011  -0.00020  -0.04829  -0.04849  -0.19281
   D54        3.04031  -0.00042  -0.00039  -0.05986  -0.06023   2.98008
   D55        2.54370   0.00030   0.00068   0.04348   0.04414   2.58783
   D56        0.51912  -0.00007   0.00073   0.04686   0.04760   0.56672
   D57       -1.72775   0.00019   0.00313   0.03885   0.04199  -1.68576
   D58        0.45604  -0.00033   0.00081   0.03141   0.03219   0.48823
   D59       -1.56854  -0.00069   0.00086   0.03479   0.03566  -1.53289
   D60        2.46777  -0.00044   0.00327   0.02678   0.03004   2.49782
   D61       -1.76379   0.00059   0.00080   0.05203   0.05282  -1.71097
   D62        2.49482   0.00023   0.00085   0.05541   0.05628   2.55111
   D63        0.24795   0.00048   0.00326   0.04740   0.05067   0.29862
   D64       -0.03717   0.00009  -0.00001  -0.00208  -0.00207  -0.03924
   D65       -3.13741  -0.00018  -0.00018  -0.01305  -0.01325   3.13253
   D66        1.47641  -0.00071  -0.00641   0.09503   0.08895   1.56536
   D67       -2.14178  -0.00013  -0.00335   0.01079   0.00710  -2.13468
   D68       -2.71755  -0.00071  -0.00493   0.08627   0.08161  -2.63594
   D69       -0.05256  -0.00013  -0.00187   0.00203  -0.00023  -0.05280
   D70       -0.74787  -0.00014  -0.00418   0.09442   0.09065  -0.65723
   D71        1.91712   0.00045  -0.00113   0.01018   0.00880   1.92592
         Item               Value     Threshold  Converged?
 Maximum Force            0.003148     0.000450     NO 
 RMS     Force            0.000863     0.000300     NO 
 Maximum Displacement     0.948876     0.001800     NO 
 RMS     Displacement     0.226846     0.001200     NO 
 Predicted change in Energy=-4.300905D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:24:29 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.184540    2.250005   -0.922036
      2          6           0       -1.991215    1.560536   -0.266907
      3          1           0       -3.856576    1.532310   -1.384089
      4          1           0       -2.820841    2.927034   -1.687292
      5          1           0       -3.744737    2.857202   -0.217645
      6          6           0       -2.351598    0.452036    0.700139
      7          8           0       -1.684885   -0.568171    0.758341
      8          8           0       -3.339759    0.600731    1.533456
      9          1           0       -3.763864    1.459510    1.486310
     10          7           0       -1.049165    0.977809   -1.228512
     11          1           0       -1.431127    2.272004    0.338729
     12          1           0       -1.561228    0.540774   -1.984448
     13          1           0       -0.499230    1.709513   -1.654740
     14          1           0        2.667090    1.581057   -0.851780
     15          6           0        2.739818    0.583592   -0.423283
     16          1           0        4.481315    0.000231   -1.524256
     17          1           0        4.870902    0.833729   -0.044131
     18          6           0        4.189605    0.113686   -0.486246
     19          1           0        2.215751   -1.237076   -1.205195
     20          8           0        1.117877    0.327583    1.325685
     21          6           0        2.215705    0.718983    0.997673
     22          7           0        1.836925   -0.299112   -1.181258
     23          1           0        1.795088    0.005640   -2.142997
     24          8           0        2.971370    1.313938    1.890764
     25          1           0        4.315366   -0.839108    0.019842
     26          1           0        3.827598    1.587431    1.556629
     27         29           0       -0.006682   -0.592452   -0.356224
     28         17           0        0.245757   -2.859195   -0.264528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525971   0.000000
     3  H    1.086376   2.174504   0.000000
     4  H    1.084556   2.138479   1.763501   0.000000
     5  H    1.085669   2.181424   1.768740   1.737332   0.000000
     6  C    2.560847   1.514538   2.788540   3.470681   2.927112
     7  O    3.607597   2.382513   3.703819   4.414519   4.114453
     8  O    2.962033   2.445629   3.105963   4.006767   2.884792
     9  H    2.600122   2.495248   2.872819   3.621419   2.203945
    10  N    2.504443   1.466871   2.865873   2.673723   3.438034
    11  H    2.159738   1.089348   3.065624   2.542662   2.450469
    12  H    2.585601   2.043221   2.571420   2.714621   3.640762
    13  H    2.835467   2.043109   3.372895   2.621697   3.730381
    14  H    5.890161   4.694923   6.545529   5.712016   6.568272
    15  C    6.174440   4.833378   6.733174   6.165255   6.874667
    16  H    8.011834   6.775627   8.478640   7.868560   8.805535
    17  H    8.225978   6.904095   8.857335   8.139092   8.851768
    18  C    7.689720   6.351694   8.219467   7.648778   8.399572
    19  H    6.434520   5.138636   6.676425   6.552823   7.298341
    20  O    5.220991   3.704453   5.791323   5.598989   5.694370
    21  C    5.932281   4.472756   6.573195   6.119749   6.447934
    22  N    5.637402   4.353043   5.984246   5.688486   6.484275
    23  H    5.596840   4.502611   5.903217   5.481698   6.521353
    24  O    6.832517   5.416974   7.575830   6.996733   7.206465
    25  H    8.165681   6.753775   8.624110   8.247641   8.870421
    26  H    7.466784   6.097917   8.227843   7.517932   7.880395
    27  Cu   4.300987   2.929455   4.515839   4.698725   5.088455
    28  Cl   6.188957   4.953592   6.112927   6.701398   6.971617
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220130   0.000000
     8  O    1.301150   2.169273   0.000000
     9  H    1.904617   2.993925   0.958952   0.000000
    10  N    2.385888   2.596494   3.607973   3.869352   0.000000
    11  H    2.071272   2.882198   2.804176   2.723739   2.068110
    12  H    2.799923   2.961072   3.942387   4.212107   1.012249
    13  H    3.249303   3.523717   4.411643   4.537238   1.009698
    14  H    5.373115   5.113839   6.537019   6.843874   3.783700
    15  C    5.215544   4.722371   6.386735   6.834593   3.893610
    16  H    7.200053   6.599648   8.418990   8.898089   5.623996
    17  H    7.270773   6.751861   8.364092   8.791647   6.039099
    18  C    6.656525   6.043472   7.810745   8.304210   5.361192
    19  H    5.229156   4.417902   6.460761   7.090245   3.945369
    20  O    3.527613   2.996619   4.470827   5.013826   3.412153
    21  C    4.584763   4.114444   5.582493   6.045031   3.960084
    22  N    4.652699   4.029588   5.914173   6.448063   3.156308
    23  H    5.047544   4.566972   6.343272   6.796143   3.141843
    24  O    5.522179   5.148342   6.361343   6.748938   5.099762
    25  H    6.824827   6.051594   7.935055   8.526906   5.799808
    26  H    6.340754   5.972550   7.234993   7.592866   5.649024
    27  Cu   2.775876   2.014748   4.012976   4.660676   2.076867
    28  Cl   4.317533   3.165822   5.297147   6.147659   4.162775
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.900213   0.000000
    13  H    2.271287   1.613226   0.000000
    14  H    4.323205   4.499310   3.269072   0.000000
    15  C    4.563790   4.575813   3.643572   1.088041   0.000000
    16  H    6.602169   6.084101   5.267305   2.498529   2.141322
    17  H    6.475399   6.724801   5.674450   2.463247   2.178955
    18  C    6.077134   5.958111   5.088931   2.145890   1.525339
    19  H    5.291225   4.246593   4.031823   2.875844   2.049601
    20  O    3.354442   4.263805   3.661653   2.951713   2.398984
    21  C    4.018142   4.815602   3.922667   2.089831   1.520573
    22  N    4.427320   3.591374   3.117111   2.081529   1.472721
    23  H    4.658737   3.402406   2.899220   2.215753   2.045472
    24  O    4.765363   6.013277   4.977162   2.772271   2.437588
    25  H    6.542392   6.360472   5.699125   3.055116   2.168591
    26  H    5.441150   6.532547   5.389735   2.673435   2.472046
    27  Cu   3.273700   2.520303   2.688454   3.481202   2.988451
    28  Cl   5.431857   4.217003   4.833300   5.091518   4.254213
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742776   0.000000
    18  C    1.084173   1.085400   0.000000
    19  H    2.601059   3.561760   2.497508   0.000000
    20  O    4.420638   4.027131   3.572725   3.171567   0.000000
    21  C    3.465504   2.854574   2.542573   2.945979   1.210791
    22  N    2.683291   3.432405   2.487679   1.011859   2.682264
    23  H    2.756570   3.814656   2.913796   1.612691   3.548805
    24  O    3.958298   2.753660   2.928289   4.082106   2.174316
    25  H    1.765295   1.763830   1.086165   2.463225   3.645591
    26  H    3.526812   2.054016   2.544860   4.266563   2.997189
    27  Cu   4.675220   5.091387   4.257271   2.464852   2.222592
    28  Cl   5.263381   5.922688   4.943796   2.719743   3.666732
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.434693   0.000000
    23  H    3.248012   1.009736   0.000000
    24  O    1.312484   3.650509   4.400739   0.000000
    25  H    2.791482   2.806582   3.426845   3.153138   0.000000
    26  H    1.914375   3.875287   4.507814   0.958943   2.913370
    27  Cu   2.914087   2.040984   2.607038   4.189519   4.345384
    28  Cl   4.275185   3.150593   3.759835   5.430405   4.552289
                   26         27         28
    26  H    0.000000
    27  Cu   4.807557   0.000000
    28  Cl   5.993220   2.282600   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.638864   -1.445429    1.230130
      2          6           0       -2.348726   -1.097946    0.492983
      3          1           0       -4.179328   -0.552787    1.532291
      4          1           0       -3.391681   -2.018136    2.117356
      5          1           0       -4.295308   -2.072317    0.634505
      6          6           0       -2.520785   -0.145727   -0.672135
      7          8           0       -1.692341    0.720843   -0.898970
      8          8           0       -3.522485   -0.281878   -1.491312
      9          1           0       -4.084686   -1.034382   -1.298292
     10          7           0       -1.319164   -0.509896    1.356645
     11          1           0       -1.918021   -1.992866    0.045444
     12          1           0       -1.748160    0.139442    2.003925
     13          1           0       -0.898639   -1.229781    1.926217
     14          1           0        2.241732   -1.779922    1.203552
     15          6           0        2.479657   -0.906245    0.600300
     16          1           0        4.297842   -0.423918    1.623445
     17          1           0        4.537234   -1.572283    0.334563
     18          6           0        3.987972   -0.679563    0.616441
     19          1           0        2.271355    1.089711    1.016993
     20          8           0        0.918313   -0.716776   -1.211172
     21          6           0        1.935805   -1.216248   -0.785436
     22          7           0        1.740265    0.239742    1.156107
     23          1           0        1.650835    0.131413    2.156023
     24          8           0        2.577980   -2.084489   -1.531345
     25          1           0        4.270428    0.127568   -0.053271
     26          1           0        3.377134   -2.428635   -1.128247
     27         29           0       -0.030431    0.674834    0.239077
     28         17           0        0.598939    2.810772   -0.262841
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6952728      0.3511919      0.2962927
 Leave Link  202 at Mon Jul 26 19:24:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.5196223204 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    296.984 Ang**2
 GePol: Cavity volume                                =    305.714 Ang**3
 Leave Link  301 at Mon Jul 26 19:24:29 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.10D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:24:30 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:24:30 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999444    0.030784    0.011652    0.005389 Ang=   3.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04639771846    
 Leave Link  401 at Mon Jul 26 19:24:33 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2177.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1648    966.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2177.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.91D-12 for   1948   1753.
 E= -2747.46918224837    
 DIIS: error= 1.91D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46918224837     IErMin= 1 ErrMin= 1.91D-02
 ErrMax= 1.91D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-01 BMatP= 7.98D-01
 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.08D-02 MaxDP=1.04D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.30D-02    CP:  1.37D+00
 E= -2745.97719328237     Delta-E=        1.491988965999 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.70D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.46918224837     IErMin= 1 ErrMin= 1.91D-02
 ErrMax= 6.70D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D+01 BMatP= 7.98D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D+00 0.541D-01
 Coeff:      0.946D+00 0.541D-01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=1.43D-01 MaxDP=2.02D+01 DE= 1.49D+00 OVMax= 3.49D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.47D-03    CP:  9.57D-01  2.35D-02
 E= -2747.56697098792     Delta-E=       -1.589777705554 Rises=F Damp=F
 DIIS: error= 7.74D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56697098792     IErMin= 3 ErrMin= 7.74D-03
 ErrMax= 7.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-01 BMatP= 7.98D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-02 0.776D-01 0.920D+00
 Coeff:      0.274D-02 0.776D-01 0.920D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.96D-03 MaxDP=9.80D-01 DE=-1.59D+00 OVMax= 3.18D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.79D-03    CP:  9.05D-01  1.03D-01  9.41D-01
 E= -2747.58304120424     Delta-E=       -0.016070216321 Rises=F Damp=F
 DIIS: error= 1.51D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58304120424     IErMin= 4 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-03 BMatP= 1.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.239D-02 0.143D+00 0.866D+00
 Coeff:     -0.107D-01 0.239D-02 0.143D+00 0.866D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.58D-04 MaxDP=1.04D-01 DE=-1.61D-02 OVMax= 9.00D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.20D-04    CP:  9.01D-01  1.01D-01  9.44D-01  1.04D+00
 E= -2747.58367628845     Delta-E=       -0.000635084204 Rises=F Damp=F
 DIIS: error= 2.98D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58367628845     IErMin= 5 ErrMin= 2.98D-04
 ErrMax= 2.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-04 BMatP= 4.31D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-02-0.332D-02 0.281D-01 0.326D+00 0.654D+00
 Coeff:     -0.485D-02-0.332D-02 0.281D-01 0.326D+00 0.654D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=6.05D-02 DE=-6.35D-04 OVMax= 3.53D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  9.05D-01  9.94D-02  9.46D-01  1.01D+00  8.83D-01
 E= -2747.58387126717     Delta-E=       -0.000194978723 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58387126717     IErMin= 6 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-04 BMatP= 8.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02-0.141D-02 0.563D-02-0.435D-02 0.230D+00 0.771D+00
 Coeff:     -0.135D-02-0.141D-02 0.563D-02-0.435D-02 0.230D+00 0.771D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.06D-04 MaxDP=5.17D-02 DE=-1.95D-04 OVMax= 1.96D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.12D-04    CP:  9.07D-01  9.64D-02  9.49D-01  9.66D-01  8.40D-01
                    CP:  1.24D+00
 E= -2747.58391168001     Delta-E=       -0.000040412842 Rises=F Damp=F
 DIIS: error= 7.54D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58391168001     IErMin= 7 ErrMin= 7.54D-05
 ErrMax= 7.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-05 BMatP= 1.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.371D-04-0.143D-02-0.701D-01-0.352D-01 0.347D+00
 Coeff-Com:  0.760D+00
 Coeff:      0.144D-03-0.371D-04-0.143D-02-0.701D-01-0.352D-01 0.347D+00
 Coeff:      0.760D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.51D-02 DE=-4.04D-05 OVMax= 1.86D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  9.07D-01  9.56D-02  9.50D-01  9.49D-01  8.26D-01
                    CP:  1.41D+00  1.28D+00
 E= -2747.58392675326     Delta-E=       -0.000015073249 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58392675326     IErMin= 8 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-06 BMatP= 2.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03 0.123D-03-0.109D-02-0.498D-02-0.326D-01-0.671D-01
 Coeff-Com:  0.114D+00 0.991D+00
 Coeff:      0.168D-03 0.123D-03-0.109D-02-0.498D-02-0.326D-01-0.671D-01
 Coeff:      0.114D+00 0.991D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.05D-05 MaxDP=9.61D-03 DE=-1.51D-05 OVMax= 1.49D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  9.07D-01  9.58D-02  9.50D-01  9.47D-01  8.40D-01
                    CP:  1.46D+00  1.46D+00  1.60D+00
 E= -2747.58393345992     Delta-E=       -0.000006706652 Rises=F Damp=F
 DIIS: error= 5.82D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58393345992     IErMin= 9 ErrMin= 5.82D-05
 ErrMax= 5.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-06 BMatP= 4.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-04 0.529D-04 0.957D-03 0.884D-02-0.416D-02-0.866D-01
 Coeff-Com: -0.115D+00 0.234D+00 0.962D+00
 Coeff:      0.405D-04 0.529D-04 0.957D-03 0.884D-02-0.416D-02-0.866D-01
 Coeff:     -0.115D+00 0.234D+00 0.962D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.45D-05 MaxDP=7.79D-03 DE=-6.71D-06 OVMax= 1.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.20D-06    CP:  9.07D-01  9.58D-02  9.50D-01  9.44D-01  8.44D-01
                    CP:  1.49D+00  1.59D+00  2.04D+00  1.68D+00
 E= -2747.58393843917     Delta-E=       -0.000004979252 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58393843917     IErMin=10 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-06 BMatP= 2.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03-0.729D-04 0.148D-02 0.325D-02 0.202D-01 0.266D-01
 Coeff-Com: -0.968D-01-0.609D+00 0.169D+00 0.149D+01
 Coeff:     -0.112D-03-0.729D-04 0.148D-02 0.325D-02 0.202D-01 0.266D-01
 Coeff:     -0.968D-01-0.609D+00 0.169D+00 0.149D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.90D-05 MaxDP=1.06D-02 DE=-4.98D-06 OVMax= 2.51D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.09D-06    CP:  9.06D-01  9.60D-02  9.50D-01  9.42D-01  8.55D-01
                    CP:  1.52D+00  1.74D+00  2.66D+00  2.75D+00  2.91D+00
 E= -2747.58394534180     Delta-E=       -0.000006902631 Rises=F Damp=F
 DIIS: error= 3.99D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58394534180     IErMin=11 ErrMin= 3.99D-05
 ErrMax= 3.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 1.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-04-0.706D-04-0.148D-02-0.564D-02 0.992D-02 0.918D-01
 Coeff-Com:  0.974D-01-0.305D+00-0.940D+00 0.218D+00 0.184D+01
 Coeff:     -0.747D-04-0.706D-04-0.148D-02-0.564D-02 0.992D-02 0.918D-01
 Coeff:      0.974D-01-0.305D+00-0.940D+00 0.218D+00 0.184D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=1.68D-02 DE=-6.90D-06 OVMax= 3.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.83D-05    CP:  9.05D-01  9.65D-02  9.49D-01  9.47D-01  8.75D-01
                    CP:  1.53D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.99D+00
 E= -2747.58395248723     Delta-E=       -0.000007145434 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58395248723     IErMin=12 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04 0.197D-04-0.240D-02-0.514D-02-0.720D-02 0.400D-01
 Coeff-Com:  0.126D+00 0.220D+00-0.638D+00-0.911D+00 0.101D+01 0.116D+01
 Coeff:      0.328D-04 0.197D-04-0.240D-02-0.514D-02-0.720D-02 0.400D-01
 Coeff:      0.126D+00 0.220D+00-0.638D+00-0.911D+00 0.101D+01 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=1.54D-02 DE=-7.15D-06 OVMax= 3.36D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  9.04D-01  9.68D-02  9.48D-01  9.53D-01  8.90D-01
                    CP:  1.54D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00
 E= -2747.58395524932     Delta-E=       -0.000002762088 Rises=F Damp=F
 DIIS: error= 6.43D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58395524932     IErMin=13 ErrMin= 6.43D-06
 ErrMax= 6.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-07 BMatP= 5.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-04 0.186D-04-0.885D-03-0.402D-03-0.443D-02-0.199D-02
 Coeff-Com:  0.328D-01 0.144D+00-0.566D-01-0.415D+00 0.419D-01 0.449D+00
 Coeff-Com:  0.811D+00
 Coeff:      0.302D-04 0.186D-04-0.885D-03-0.402D-03-0.443D-02-0.199D-02
 Coeff:      0.328D-01 0.144D+00-0.566D-01-0.415D+00 0.419D-01 0.449D+00
 Coeff:      0.811D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=5.06D-03 DE=-2.76D-06 OVMax= 7.46D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.38D-06    CP:  9.04D-01  9.70D-02  9.48D-01  9.56D-01  8.91D-01
                    CP:  1.53D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00  1.36D+00
 E= -2747.58395545157     Delta-E=       -0.000000202252 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58395545157     IErMin=14 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-08 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-05 0.238D-05 0.351D-03 0.112D-02 0.976D-03-0.982D-02
 Coeff-Com: -0.248D-01-0.353D-01 0.168D+00 0.139D+00-0.276D+00-0.192D+00
 Coeff-Com:  0.309D+00 0.921D+00
 Coeff:      0.310D-05 0.238D-05 0.351D-03 0.112D-02 0.976D-03-0.982D-02
 Coeff:     -0.248D-01-0.353D-01 0.168D+00 0.139D+00-0.276D+00-0.192D+00
 Coeff:      0.309D+00 0.921D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=2.40D-03 DE=-2.02D-07 OVMax= 2.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  9.04D-01  9.70D-02  9.48D-01  9.57D-01  8.91D-01
                    CP:  1.53D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.56D+00  1.77D+00
 E= -2747.58395549598     Delta-E=       -0.000000044412 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58395549598     IErMin=15 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.08D-09 BMatP= 3.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-05-0.310D-05 0.252D-03 0.291D-03 0.115D-02-0.120D-02
 Coeff-Com: -0.122D-01-0.403D-01 0.452D-01 0.122D+00-0.635D-01-0.139D+00
 Coeff-Com: -0.131D+00 0.199D+00 0.102D+01
 Coeff:     -0.499D-05-0.310D-05 0.252D-03 0.291D-03 0.115D-02-0.120D-02
 Coeff:     -0.122D-01-0.403D-01 0.452D-01 0.122D+00-0.635D-01-0.139D+00
 Coeff:     -0.131D+00 0.199D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.33D-06 MaxDP=1.11D-03 DE=-4.44D-08 OVMax= 8.49D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.64D-07    CP:  9.04D-01  9.70D-02  9.48D-01  9.58D-01  8.91D-01
                    CP:  1.53D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00  1.63D+00  2.10D+00  1.56D+00
 E= -2747.58395551399     Delta-E=       -0.000000018008 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58395551399     IErMin=16 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-09 BMatP= 9.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-06 0.516D-06-0.142D-03-0.412D-03-0.552D-03 0.268D-02
 Coeff-Com:  0.917D-02 0.197D-01-0.529D-01-0.668D-01 0.816D-01 0.867D-01
 Coeff-Com: -0.316D-01-0.273D+00-0.307D+00 0.153D+01
 Coeff:      0.570D-06 0.516D-06-0.142D-03-0.412D-03-0.552D-03 0.268D-02
 Coeff:      0.917D-02 0.197D-01-0.529D-01-0.668D-01 0.816D-01 0.867D-01
 Coeff:     -0.316D-01-0.273D+00-0.307D+00 0.153D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=2.63D-04 DE=-1.80D-08 OVMax= 9.89D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.04D-01  9.70D-02  9.48D-01  9.58D-01  8.90D-01
                    CP:  1.52D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.26D+00  1.66D+00  2.22D+00  2.00D+00
                    CP:  2.14D+00
 E= -2747.58395553014     Delta-E=       -0.000000016148 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58395553014     IErMin=17 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-09 BMatP= 5.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05 0.176D-05-0.231D-03-0.197D-03-0.101D-02 0.902D-03
 Coeff-Com:  0.117D-01 0.399D-01-0.450D-01-0.115D+00 0.645D-01 0.128D+00
 Coeff-Com:  0.102D+00-0.220D+00-0.892D+00 0.172D+00 0.175D+01
 Coeff:      0.315D-05 0.176D-05-0.231D-03-0.197D-03-0.101D-02 0.902D-03
 Coeff:      0.117D-01 0.399D-01-0.450D-01-0.115D+00 0.645D-01 0.128D+00
 Coeff:      0.102D+00-0.220D+00-0.892D+00 0.172D+00 0.175D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=5.69D-04 DE=-1.61D-08 OVMax= 1.64D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.04D-01  9.71D-02  9.48D-01  9.58D-01  8.90D-01
                    CP:  1.52D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00  1.70D+00  2.34D+00  2.61D+00
                    CP:  3.00D+00  2.92D+00
 E= -2747.58395555015     Delta-E=       -0.000000020013 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58395555015     IErMin=18 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-09 BMatP= 3.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05 0.508D-06 0.395D-04 0.275D-03-0.161D-04-0.232D-02
 Coeff-Com: -0.302D-02 0.751D-03 0.265D-01 0.762D-02-0.418D-01-0.223D-01
 Coeff-Com:  0.770D-01 0.144D+00-0.765D-01-0.137D+01 0.777D+00 0.148D+01
 Coeff:      0.139D-05 0.508D-06 0.395D-04 0.275D-03-0.161D-04-0.232D-02
 Coeff:     -0.302D-02 0.751D-03 0.265D-01 0.762D-02-0.418D-01-0.223D-01
 Coeff:      0.770D-01 0.144D+00-0.765D-01-0.137D+01 0.777D+00 0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.41D-06 MaxDP=7.95D-04 DE=-2.00D-08 OVMax= 1.92D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  9.04D-01  9.71D-02  9.48D-01  9.58D-01  8.89D-01
                    CP:  1.52D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00  1.73D+00  2.41D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.96D+00
 E= -2747.58395556309     Delta-E=       -0.000000012938 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58395556309     IErMin=19 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-10 BMatP= 1.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.906D-06-0.560D-06 0.893D-04 0.750D-04 0.293D-03-0.732D-03
 Coeff-Com: -0.439D-02-0.130D-01 0.189D-01 0.386D-01-0.267D-01-0.469D-01
 Coeff-Com: -0.197D-01 0.968D-01 0.314D+00-0.297D+00-0.546D+00 0.266D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.906D-06-0.560D-06 0.893D-04 0.750D-04 0.293D-03-0.732D-03
 Coeff:     -0.439D-02-0.130D-01 0.189D-01 0.386D-01-0.267D-01-0.469D-01
 Coeff:     -0.197D-01 0.968D-01 0.314D+00-0.297D+00-0.546D+00 0.266D+00
 Coeff:      0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.64D-04 DE=-1.29D-08 OVMax= 9.33D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.04D-01  9.71D-02  9.48D-01  9.58D-01  8.89D-01
                    CP:  1.51D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00  1.75D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.52D+00
 E= -2747.58395556538     Delta-E=       -0.000000002287 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556538     IErMin=20 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.94D-11 BMatP= 4.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-06-0.150D-06 0.105D-04-0.404D-04 0.731D-04 0.343D-03
 Coeff-Com: -0.394D-03-0.331D-02-0.615D-03 0.698D-02 0.176D-02-0.580D-02
 Coeff-Com: -0.174D-01-0.364D-02 0.807D-01 0.185D+00-0.284D+00-0.192D+00
 Coeff-Com:  0.315D+00 0.918D+00
 Coeff:     -0.235D-06-0.150D-06 0.105D-04-0.404D-04 0.731D-04 0.343D-03
 Coeff:     -0.394D-03-0.331D-02-0.615D-03 0.698D-02 0.176D-02-0.580D-02
 Coeff:     -0.174D-01-0.364D-02 0.807D-01 0.185D+00-0.284D+00-0.192D+00
 Coeff:      0.315D+00 0.918D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.49D-07 MaxDP=8.95D-05 DE=-2.29D-09 OVMax= 1.95D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58395556545     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 9.40D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556545     IErMin=20 ErrMin= 9.40D-08
 ErrMax= 9.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-11 BMatP= 7.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.803D-07-0.208D-04-0.119D-04-0.391D-04 0.224D-03 0.922D-03
 Coeff-Com:  0.239D-02-0.406D-02-0.753D-02 0.588D-02 0.953D-02 0.188D-02
 Coeff-Com: -0.236D-01-0.629D-01 0.101D+00 0.887D-01-0.910D-01-0.256D+00
 Coeff-Com:  0.138D+00 0.110D+01
 Coeff:      0.803D-07-0.208D-04-0.119D-04-0.391D-04 0.224D-03 0.922D-03
 Coeff:      0.239D-02-0.406D-02-0.753D-02 0.588D-02 0.953D-02 0.188D-02
 Coeff:     -0.236D-01-0.629D-01 0.101D+00 0.887D-01-0.910D-01-0.256D+00
 Coeff:      0.138D+00 0.110D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=4.62D-05 DE=-6.82D-11 OVMax= 5.51D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.00D+00
 E= -2747.58395556548     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 7.25D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556548     IErMin=20 ErrMin= 7.25D-08
 ErrMax= 7.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.60D-12 BMatP= 2.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-05 0.557D-05-0.141D-04-0.188D-04 0.200D-03 0.833D-03
 Coeff-Com: -0.505D-03-0.215D-02 0.667D-03 0.224D-02 0.303D-02-0.399D-02
 Coeff-Com: -0.240D-01-0.132D-01 0.698D-01 0.144D-01-0.120D+00-0.149D+00
 Coeff-Com:  0.283D+00 0.939D+00
 Coeff:     -0.472D-05 0.557D-05-0.141D-04-0.188D-04 0.200D-03 0.833D-03
 Coeff:     -0.505D-03-0.215D-02 0.667D-03 0.224D-02 0.303D-02-0.399D-02
 Coeff:     -0.240D-01-0.132D-01 0.698D-01 0.144D-01-0.120D+00-0.149D+00
 Coeff:      0.283D+00 0.939D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.91D-08 MaxDP=9.91D-06 DE=-3.00D-11 OVMax= 2.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.00D+00  1.09D+00
 E= -2747.58395556549     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 6.47D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556549     IErMin=20 ErrMin= 6.47D-08
 ErrMax= 6.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-12 BMatP= 8.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05-0.105D-04-0.260D-04 0.125D-04 0.161D-03-0.127D-04
 Coeff-Com: -0.290D-03 0.125D-04 0.178D-05 0.102D-02 0.188D-02 0.241D-02
 Coeff-Com: -0.256D-01 0.407D-02 0.279D-01 0.310D-01-0.867D-01-0.273D+00
 Coeff-Com:  0.227D+00 0.109D+01
 Coeff:     -0.271D-05-0.105D-04-0.260D-04 0.125D-04 0.161D-03-0.127D-04
 Coeff:     -0.290D-03 0.125D-04 0.178D-05 0.102D-02 0.188D-02 0.241D-02
 Coeff:     -0.256D-01 0.407D-02 0.279D-01 0.310D-01-0.867D-01-0.273D+00
 Coeff:      0.227D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=3.29D-06 DE=-1.18D-11 OVMax= 2.13D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.20D+00  1.16D+00
 E= -2747.58395556547     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395556549     IErMin=20 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-12 BMatP= 4.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-05 0.158D-04-0.273D-04-0.843D-04-0.173D-03 0.155D-03
 Coeff-Com:  0.306D-03 0.198D-04-0.138D-02-0.571D-03 0.679D-02 0.187D-01
 Coeff-Com: -0.330D-01-0.182D-01 0.526D-01 0.108D+00-0.947D-01-0.666D+00
 Coeff-Com: -0.156D+00 0.178D+01
 Coeff:      0.447D-05 0.158D-04-0.273D-04-0.843D-04-0.173D-03 0.155D-03
 Coeff:      0.306D-03 0.198D-04-0.138D-02-0.571D-03 0.679D-02 0.187D-01
 Coeff:     -0.330D-01-0.182D-01 0.526D-01 0.108D+00-0.947D-01-0.666D+00
 Coeff:     -0.156D+00 0.178D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.24D-08 MaxDP=8.22D-06 DE= 1.55D-11 OVMax= 3.53D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.33D+00  8.79D-01  2.11D+00
 E= -2747.58395556551     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556551     IErMin=20 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-12 BMatP= 3.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-05 0.211D-04 0.452D-04-0.328D-05-0.104D-03 0.485D-04
 Coeff-Com:  0.904D-04-0.187D-03-0.160D-02-0.290D-02 0.127D-01 0.555D-02
 Coeff-Com: -0.159D-01-0.316D-01 0.389D-01 0.207D+00-0.605D-01-0.699D+00
 Coeff-Com: -0.257D+00 0.180D+01
 Coeff:      0.214D-05 0.211D-04 0.452D-04-0.328D-05-0.104D-03 0.485D-04
 Coeff:      0.904D-04-0.187D-03-0.160D-02-0.290D-02 0.127D-01 0.555D-02
 Coeff:     -0.159D-01-0.316D-01 0.389D-01 0.207D+00-0.605D-01-0.699D+00
 Coeff:     -0.257D+00 0.180D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=3.63D-06 DE=-3.55D-11 OVMax= 4.03D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.30D+00  9.63D-01  2.82D+00  1.63D+00
 E= -2747.58395556550     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395556551     IErMin=20 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-04 0.373D-04 0.221D-04-0.188D-03-0.200D-04 0.135D-03
 Coeff-Com:  0.890D-03-0.115D-03-0.469D-02-0.986D-02 0.207D-01 0.939D-02
 Coeff-Com: -0.343D-01-0.612D-01 0.680D-01 0.395D+00 0.839D-01-0.107D+01
 Coeff-Com: -0.291D-01 0.164D+01
 Coeff:      0.241D-04 0.373D-04 0.221D-04-0.188D-03-0.200D-04 0.135D-03
 Coeff:      0.890D-03-0.115D-03-0.469D-02-0.986D-02 0.207D-01 0.939D-02
 Coeff:     -0.343D-01-0.612D-01 0.680D-01 0.395D+00 0.839D-01-0.107D+01
 Coeff:     -0.291D-01 0.164D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.28D-08 MaxDP=6.39D-06 DE= 9.09D-12 OVMax= 3.46D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.31D+00  8.30D-01  3.00D+00  2.22D+00
                    CP:  1.83D+00
 E= -2747.58395556555     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395556555     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-13 BMatP= 7.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-04 0.328D-04 0.688D-04-0.813D-04-0.126D-03 0.187D-03
 Coeff-Com:  0.934D-03 0.114D-02-0.894D-02 0.110D-03 0.109D-01 0.111D-01
 Coeff-Com: -0.312D-01-0.950D-01 0.104D+00 0.345D+00-0.661D-01-0.818D+00
 Coeff-Com:  0.221D+00 0.133D+01
 Coeff:     -0.246D-04 0.328D-04 0.688D-04-0.813D-04-0.126D-03 0.187D-03
 Coeff:      0.934D-03 0.114D-02-0.894D-02 0.110D-03 0.109D-01 0.111D-01
 Coeff:     -0.312D-01-0.950D-01 0.104D+00 0.345D+00-0.661D-01-0.818D+00
 Coeff:      0.221D+00 0.133D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=2.34D-06 DE=-4.64D-11 OVMax= 1.92D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.44D-09    CP:  1.00D+00  1.36D+00  7.91D-01  3.00D+00  2.41D+00
                    CP:  2.04D+00  1.68D+00
 E= -2747.58395556550     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.11D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395556555     IErMin=20 ErrMin= 3.11D-09
 ErrMax= 3.11D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-14 BMatP= 2.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-04 0.356D-04 0.361D-05-0.134D-04-0.200D-03 0.349D-04
 Coeff-Com:  0.109D-02 0.240D-02-0.565D-02-0.180D-02 0.103D-01 0.136D-01
 Coeff-Com: -0.257D-01-0.995D-01 0.304D-02 0.294D+00-0.470D-01-0.474D+00
 Coeff-Com:  0.113D+00 0.122D+01
 Coeff:     -0.179D-04 0.356D-04 0.361D-05-0.134D-04-0.200D-03 0.349D-04
 Coeff:      0.109D-02 0.240D-02-0.565D-02-0.180D-02 0.103D-01 0.136D-01
 Coeff:     -0.257D-01-0.995D-01 0.304D-02 0.294D+00-0.470D-01-0.474D+00
 Coeff:      0.113D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.94D-09 MaxDP=1.66D-06 DE= 5.00D-11 OVMax= 6.92D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.76D-09    CP:  1.00D+00  1.37D+00  8.59D-01  3.00D+00  2.39D+00
                    CP:  2.01D+00  2.02D+00  1.52D+00
 E= -2747.58395556555     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 9.67D-10 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58395556555     IErMin=20 ErrMin= 9.67D-10
 ErrMax= 9.67D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-15 BMatP= 4.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.169D-05 0.451D-04-0.260D-04-0.794D-04-0.376D-04
 Coeff-Com:  0.178D-02-0.130D-02-0.197D-02 0.895D-03 0.784D-02 0.647D-02
 Coeff-Com: -0.407D-01-0.396D-01 0.919D-01 0.720D-01-0.161D+00-0.995D-01
 Coeff-Com:  0.344D+00 0.819D+00
 Coeff:     -0.157D-04 0.169D-05 0.451D-04-0.260D-04-0.794D-04-0.376D-04
 Coeff:      0.178D-02-0.130D-02-0.197D-02 0.895D-03 0.784D-02 0.647D-02
 Coeff:     -0.407D-01-0.396D-01 0.919D-01 0.720D-01-0.161D+00-0.995D-01
 Coeff:      0.344D+00 0.819D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.35D-09 MaxDP=2.77D-07 DE=-5.00D-11 OVMax= 8.36D-08

 Error on total polarization charges =  0.01500
 SCF Done:  E(UBHandHLYP) =  -2747.58395557     A.U. after   29 cycles
            NFock= 29  Conv=0.23D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739158110004D+03 PE=-9.640090216947D+03 EE= 2.586828529058D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:28:49 2021, MaxMem=  4294967296 cpu:      4086.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10832420D+03


 **** Warning!!: The largest beta MO coefficient is  0.10623325D+03

 Leave Link  801 at Mon Jul 26 19:28:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:28:50 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:28:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:33:14 2021, MaxMem=  4294967296 cpu:      4218.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.22D+00 6.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-01 1.68D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-03 6.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-05 5.08D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-07 4.08D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-09 4.99D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-11 5.56D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.19D-15 6.07D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.85D-16 2.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:50:29 2021, MaxMem=  4294967296 cpu:     16559.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jul 26 19:50:38 2021, MaxMem=  4294967296 cpu:       138.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:50:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:54:12 2021, MaxMem=  4294967296 cpu:      3427.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.89793648D-01-5.85971758D+00 4.42164696D+00
 Polarizability= 1.69835903D+02 4.86520011D+00 1.57729528D+02
                 4.84587222D+00-3.60023525D+00 1.39076791D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000556134    0.000257974    0.000338651
      2        6          -0.000733785    0.000130907    0.000746986
      3        1           0.000575149    0.000213820    0.000051107
      4        1           0.000374591   -0.000235582   -0.000050822
      5        1          -0.000128349   -0.001141674    0.000929002
      6        6           0.002891143    0.001536003    0.003040868
      7        8          -0.002834986   -0.001200064   -0.000589742
      8        8           0.000288698   -0.000765024    0.000580625
      9        1          -0.001596903    0.000229882   -0.001620552
     10        7           0.000514742   -0.000935878   -0.001160738
     11        1          -0.000749032    0.001662352   -0.001308662
     12        1          -0.000213825    0.001028722   -0.001460342
     13        1           0.000620923   -0.000396269    0.000933974
     14        1          -0.000287571   -0.000093610    0.000028134
     15        6           0.000403988    0.000232377    0.000100159
     16        1           0.000014742   -0.000013871   -0.000038386
     17        1           0.000091067   -0.000078189   -0.000092852
     18        6           0.000184575    0.000133213   -0.000178217
     19        1          -0.000053931    0.000035043    0.000012271
     20        8           0.000274513    0.000242071   -0.000149666
     21        6          -0.000354928   -0.000635848    0.000262711
     22        7          -0.000040206   -0.000268150    0.000512731
     23        1           0.000214936    0.000154374    0.000022959
     24        8           0.000128688    0.000268942   -0.000143488
     25        1          -0.000044209    0.000111960   -0.000271272
     26        1          -0.000185810    0.000083217   -0.000371967
     27       29           0.000068173   -0.000495192   -0.000245955
     28       17           0.000021472   -0.000061508    0.000122484
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003040868 RMS     0.000808201
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 19:54:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002358322 RMS     0.000619837
 Search for a local minimum.
 Step number   9 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61984D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.60D-03 DEPred=-4.30D-03 R= 3.72D-01
 Trust test= 3.72D-01 RLast= 1.06D+00 DXMaxT set to 2.40D+00
 ITU=  0  0  0  1  1  1  0  1  0
     Eigenvalues ---   -0.00004   0.00032   0.00144   0.00282   0.00290
     Eigenvalues ---    0.00362   0.00595   0.00828   0.01261   0.01292
     Eigenvalues ---    0.01463   0.01920   0.02280   0.02508   0.03182
     Eigenvalues ---    0.03722   0.03762   0.04005   0.04088   0.04440
     Eigenvalues ---    0.04707   0.04746   0.04801   0.04869   0.04893
     Eigenvalues ---    0.04917   0.05367   0.05730   0.05773   0.05991
     Eigenvalues ---    0.06098   0.07203   0.07333   0.08513   0.08612
     Eigenvalues ---    0.09496   0.11769   0.12545   0.13199   0.13398
     Eigenvalues ---    0.13535   0.14419   0.15545   0.16277   0.17050
     Eigenvalues ---    0.17362   0.18131   0.18710   0.20005   0.21348
     Eigenvalues ---    0.24634   0.24739   0.27160   0.30031   0.30180
     Eigenvalues ---    0.31812   0.33953   0.34823   0.35929   0.36021
     Eigenvalues ---    0.36069   0.36200   0.36221   0.36251   0.36903
     Eigenvalues ---    0.36934   0.37170   0.46965   0.46993   0.47825
     Eigenvalues ---    0.47876   0.49915   0.51807   0.56284   0.56344
     Eigenvalues ---    0.82530   0.87680   0.94944
 Eigenvalue     1 is  -4.15D-05 should be greater than     0.000000 Eigenvector:
                          D30       D70       D66       D68       D32
   1                   -0.38865  -0.33939  -0.33310  -0.32994   0.20499
                          D35       A49       D38       D29       D25
   1                    0.20355   0.19822   0.18173  -0.18023   0.16334
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.80062484D-03 EMin=-4.15129579D-05
 Quintic linear search produced a step of -0.12728.
 Iteration  1 RMS(Cart)=  0.10565045 RMS(Int)=  0.00401325
 Iteration  2 RMS(Cart)=  0.00689898 RMS(Int)=  0.00021512
 Iteration  3 RMS(Cart)=  0.00002244 RMS(Int)=  0.00021474
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00021474
 ITry= 1 IFail=0 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88367  -0.00203  -0.00146  -0.00232  -0.00378   2.87989
    R2        2.05295  -0.00051   0.00018  -0.00073  -0.00056   2.05240
    R3        2.04951   0.00001  -0.00020  -0.00045  -0.00065   2.04887
    R4        2.05162   0.00003   0.00000  -0.00035  -0.00035   2.05127
    R5        2.86206   0.00051   0.00026   0.00266   0.00330   2.86536
    R6        2.77199   0.00132   0.00069   0.00543   0.00629   2.77827
    R7        2.05857  -0.00003  -0.00048  -0.00189  -0.00238   2.05619
    R8        2.30571  -0.00003   0.00000  -0.00008   0.00005   2.30577
    R9        2.45882   0.00026  -0.00034   0.00039   0.00005   2.45887
   R10        3.80732   0.00144   0.00509  -0.00310   0.00173   3.80905
   R11        1.81216   0.00098   0.00047   0.00096   0.00144   1.81359
   R12        1.91287   0.00076   0.00018   0.00124   0.00142   1.91429
   R13        1.90805  -0.00035  -0.00003   0.00004   0.00000   1.90806
   R14        3.92471   0.00003   0.00210   0.00361   0.00550   3.93021
   R15        2.05610  -0.00007  -0.00019   0.00067   0.00048   2.05658
   R16        2.88247   0.00020   0.00032  -0.00029   0.00003   2.88250
   R17        2.87347  -0.00033   0.00027  -0.00004   0.00022   2.87369
   R18        2.78304  -0.00010   0.00009  -0.00343  -0.00334   2.77970
   R19        2.04879   0.00004   0.00010   0.00013   0.00023   2.04902
   R20        2.05111  -0.00002   0.00008  -0.00007   0.00000   2.05111
   R21        2.05256  -0.00024  -0.00013  -0.00044  -0.00056   2.05199
   R22        1.91214  -0.00006  -0.00007  -0.00004  -0.00011   1.91203
   R23        2.28806  -0.00037   0.00007  -0.00076  -0.00069   2.28738
   R24        2.48023  -0.00022  -0.00003   0.00076   0.00073   2.48096
   R25        1.90812   0.00002  -0.00004   0.00039   0.00035   1.90848
   R26        3.85690   0.00048   0.00113  -0.00003   0.00110   3.85800
   R27        1.81214  -0.00001  -0.00019   0.00011  -0.00008   1.81206
   R28        4.31349   0.00007  -0.00112  -0.00506  -0.00617   4.30731
    A1        1.94750  -0.00013   0.00113  -0.00335  -0.00224   1.94526
    A2        1.89941  -0.00021   0.00119  -0.00186  -0.00068   1.89873
    A3        1.95807  -0.00113  -0.00312  -0.00034  -0.00347   1.95460
    A4        1.89625   0.00016  -0.00327   0.00384   0.00056   1.89682
    A5        1.90311   0.00036   0.00184  -0.00373  -0.00191   1.90120
    A6        1.85636   0.00103   0.00226   0.00609   0.00834   1.86470
    A7        2.00285  -0.00048  -0.00091  -0.00608  -0.00737   1.99549
    A8        1.98261   0.00017   0.00287  -0.00907  -0.00627   1.97634
    A9        1.92374  -0.00076   0.00176  -0.01307  -0.01112   1.91262
   A10        1.85525   0.00013  -0.00324   0.01133   0.00862   1.86386
   A11        1.81870   0.00055  -0.00058   0.01315   0.01247   1.83117
   A12        1.86891   0.00050  -0.00033   0.00692   0.00631   1.87522
   A13        2.10879   0.00040  -0.00179   0.00643   0.00530   2.11410
   A14        2.10134  -0.00059   0.00068  -0.00151  -0.00133   2.10001
   A15        2.07144   0.00025   0.00112  -0.00349  -0.00285   2.06859
   A16        2.02510  -0.00064  -0.00212   0.00588   0.00415   2.02925
   A17        1.98967  -0.00039  -0.00051   0.00094   0.00043   1.99010
   A18        1.91367  -0.00007   0.00091  -0.00089  -0.00018   1.91349
   A19        1.91626   0.00042  -0.00164  -0.00318  -0.00498   1.91127
   A20        1.92558  -0.00047  -0.00567   0.01385   0.00810   1.93368
   A21        1.84746  -0.00024  -0.00004  -0.00209  -0.00194   1.84553
   A22        1.81434   0.00055   0.00275   0.01772   0.02055   1.83489
   A23        2.03960  -0.00018   0.00409  -0.02417  -0.02004   2.01955
   A24        1.90678   0.00007  -0.00123   0.00137   0.00013   1.90691
   A25        1.83730  -0.00020  -0.00072  -0.00084  -0.00158   1.83571
   A26        1.88158  -0.00024  -0.00030  -0.00368  -0.00399   1.87759
   A27        1.97535   0.00020   0.00197   0.00594   0.00791   1.98327
   A28        1.95716  -0.00031   0.00033   0.00124   0.00158   1.95874
   A29        1.89970   0.00046  -0.00023  -0.00459  -0.00482   1.89488
   A30        1.90445  -0.00006  -0.00105   0.00017  -0.00088   1.90357
   A31        1.95565   0.00021   0.00058   0.00195   0.00254   1.95818
   A32        1.94020   0.00001   0.00091  -0.00171  -0.00080   1.93939
   A33        1.86556  -0.00008  -0.00039   0.00002  -0.00037   1.86519
   A34        1.89985  -0.00006  -0.00016  -0.00143  -0.00159   1.89826
   A35        1.89596  -0.00002   0.00003   0.00097   0.00101   1.89697
   A36        2.13756   0.00049   0.00056  -0.00057  -0.00001   2.13755
   A37        2.06894  -0.00101  -0.00046  -0.00267  -0.00313   2.06580
   A38        2.07628   0.00052  -0.00015   0.00309   0.00293   2.07921
   A39        1.91585  -0.00003   0.00041   0.00385   0.00422   1.92007
   A40        1.91210  -0.00124  -0.00010  -0.00305  -0.00316   1.90894
   A41        2.01738   0.00212   0.00234   0.00131   0.00362   2.02100
   A42        1.84705   0.00029   0.00022  -0.00194  -0.00169   1.84536
   A43        1.78699  -0.00040  -0.00117   0.00668   0.00549   1.79248
   A44        1.97248  -0.00078  -0.00186  -0.00606  -0.00792   1.96456
   A45        1.98916  -0.00062  -0.00029  -0.00335  -0.00364   1.98552
   A46        1.37467   0.00044  -0.00034   0.01049   0.00969   1.38437
   A47        1.65275  -0.00025  -0.00383  -0.00612  -0.00920   1.64355
   A48        1.74666  -0.00180  -0.00117  -0.03121  -0.03164   1.71502
   A49        2.53783   0.00058   0.01102   0.06211   0.07297   2.61079
   A50        1.62990   0.00080  -0.00263  -0.00719  -0.00863   1.62127
   A51        3.12134  -0.00136  -0.00152  -0.02072  -0.02195   3.09939
   A52        2.91129   0.00098   0.01226   0.03827   0.05085   2.96214
    D1       -0.91759  -0.00015   0.01233  -0.06313  -0.05100  -0.96860
    D2        1.22201  -0.00022   0.00951  -0.06006  -0.05033   1.17168
    D3       -2.96392   0.00000   0.01242  -0.06674  -0.05435  -3.01828
    D4       -3.00989  -0.00013   0.01493  -0.06461  -0.04987  -3.05977
    D5       -0.87029  -0.00020   0.01210  -0.06154  -0.04920  -0.91949
    D6        1.22696   0.00001   0.01502  -0.06821  -0.05322   1.17374
    D7        1.22393  -0.00060   0.01327  -0.07073  -0.05765   1.16628
    D8       -2.91964  -0.00066   0.01044  -0.06766  -0.05698  -2.97663
    D9       -0.82240  -0.00045   0.01336  -0.07434  -0.06100  -0.88340
   D10        2.47112   0.00001   0.03527  -0.06005  -0.02496   2.44616
   D11       -0.73233   0.00135   0.03559  -0.03285   0.00268  -0.72965
   D12        0.26424   0.00003   0.03469  -0.05286  -0.01836   0.24588
   D13       -2.93921   0.00136   0.03501  -0.02565   0.00929  -2.92992
   D14       -1.70683  -0.00082   0.03654  -0.07067  -0.03441  -1.74125
   D15        1.37291   0.00052   0.03686  -0.04347  -0.00677   1.36614
   D16       -0.70788   0.00063  -0.02174   0.11914   0.09739  -0.61049
   D17        1.31487   0.00055  -0.02221   0.11429   0.09212   1.40699
   D18       -2.69597   0.00027  -0.02239   0.09066   0.06807  -2.62790
   D19        1.51115   0.00023  -0.02345   0.11366   0.09008   1.60123
   D20       -2.74929   0.00015  -0.02392   0.10881   0.08481  -2.66448
   D21       -0.47694  -0.00013  -0.02410   0.08517   0.06077  -0.41618
   D22       -2.83588   0.00113  -0.02563   0.13651   0.11093  -2.72495
   D23       -0.81314   0.00104  -0.02610   0.13166   0.10567  -0.70747
   D24        1.45921   0.00076  -0.02628   0.10803   0.08162   1.54083
   D25        0.10383   0.00010  -0.02641  -0.00928  -0.03590   0.06793
   D26       -2.97696  -0.00118  -0.02671  -0.03608  -0.06310  -3.04005
   D27       -0.03750   0.00104   0.01550   0.04924   0.06472   0.02722
   D28        3.04355   0.00236   0.01572   0.07621   0.09194   3.13549
   D29       -0.30378  -0.00024   0.00787   0.04756   0.05536  -0.24842
   D30       -2.84620  -0.00083  -0.00472  -0.01630  -0.02055  -2.86675
   D31        0.43346   0.00013   0.01084  -0.07435  -0.06319   0.37027
   D32       -2.47783  -0.00084  -0.00142  -0.11262  -0.11405  -2.59187
   D33        1.86272   0.00011  -0.00295  -0.09506  -0.09778   1.76494
   D34       -1.61699   0.00013   0.01102  -0.08955  -0.07852  -1.69551
   D35        1.75491  -0.00084  -0.00123  -0.12782  -0.12937   1.62554
   D36       -0.18773   0.00011  -0.00277  -0.11026  -0.11310  -0.30083
   D37        2.63831   0.00014   0.00678  -0.08642  -0.07939   2.55892
   D38       -0.27298  -0.00083  -0.00548  -0.12469  -0.13025  -0.40322
   D39       -2.21561   0.00012  -0.00701  -0.10713  -0.11398  -2.32959
   D40       -1.14172   0.00012  -0.00100   0.00824   0.00724  -1.13448
   D41        0.92078   0.00010  -0.00181   0.00956   0.00776   0.92854
   D42        3.04598   0.00023  -0.00069   0.01097   0.01028   3.05625
   D43        3.10056   0.00019  -0.00048   0.00476   0.00429   3.10485
   D44       -1.12012   0.00018  -0.00128   0.00609   0.00481  -1.11531
   D45        1.00508   0.00030  -0.00017   0.00749   0.00732   1.01240
   D46        0.94318  -0.00033  -0.00198   0.00532   0.00334   0.94652
   D47        3.00569  -0.00034  -0.00278   0.00664   0.00386   3.00955
   D48       -1.15231  -0.00022  -0.00167   0.00805   0.00638  -1.14593
   D49        1.82039  -0.00006   0.00536  -0.01769  -0.01232   1.80808
   D50       -1.28990   0.00026   0.00686  -0.01217  -0.00531  -1.29521
   D51       -2.38144   0.00001   0.00447  -0.01327  -0.00879  -2.39023
   D52        0.79145   0.00034   0.00597  -0.00776  -0.00179   0.78967
   D53       -0.19281   0.00010   0.00617  -0.01088  -0.00472  -0.19753
   D54        2.98008   0.00043   0.00767  -0.00537   0.00229   2.98237
   D55        2.58783  -0.00022  -0.00562   0.05644   0.05081   2.63864
   D56        0.56672   0.00016  -0.00606   0.05833   0.05226   0.61898
   D57       -1.68576   0.00057  -0.00534   0.06843   0.06308  -1.62268
   D58        0.48823   0.00004  -0.00410   0.05642   0.05231   0.54054
   D59       -1.53289   0.00042  -0.00454   0.05831   0.05377  -1.47912
   D60        2.49782   0.00083  -0.00382   0.06840   0.06459   2.56240
   D61       -1.71097  -0.00034  -0.00672   0.05127   0.04455  -1.66642
   D62        2.55111   0.00004  -0.00716   0.05316   0.04600   2.59711
   D63        0.29862   0.00045  -0.00645   0.06326   0.05682   0.35544
   D64       -0.03924   0.00005   0.00026   0.00108   0.00134  -0.03790
   D65        3.13253   0.00036   0.00169   0.00646   0.00816   3.14069
   D66        1.56536  -0.00094  -0.01132  -0.11184  -0.12348   1.44187
   D67       -2.13468  -0.00068  -0.00090  -0.05959  -0.06018  -2.19487
   D68       -2.63594  -0.00014  -0.01039  -0.10196  -0.11264  -2.74858
   D69       -0.05280   0.00012   0.00003  -0.04971  -0.04934  -0.10214
   D70       -0.65723  -0.00036  -0.01154  -0.10306  -0.11493  -0.77215
   D71        1.92592  -0.00009  -0.00112  -0.05080  -0.05163   1.87429
         Item               Value     Threshold  Converged?
 Maximum Force            0.002358     0.000450     NO 
 RMS     Force            0.000620     0.000300     NO 
 Maximum Displacement     0.462727     0.001800     NO 
 RMS     Displacement     0.106903     0.001200     NO 
 Predicted change in Energy=-1.126960D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:54:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.132360    2.261986   -0.928941
      2          6           0       -1.980601    1.572651   -0.207308
      3          1           0       -3.721377    1.553768   -1.504319
      4          1           0       -2.725721    3.005624   -1.605081
      5          1           0       -3.787008    2.787310   -0.240648
      6          6           0       -2.402891    0.426961    0.691681
      7          8           0       -1.746616   -0.599694    0.755474
      8          8           0       -3.459353    0.536725    1.443279
      9          1           0       -3.923423    1.371070    1.345540
     10          7           0       -0.958758    1.041169   -1.121008
     11          1           0       -1.488601    2.281869    0.455176
     12          1           0       -1.401085    0.706129   -1.968511
     13          1           0       -0.343555    1.787878   -1.409875
     14          1           0        2.584719    1.535960   -0.907181
     15          6           0        2.713586    0.557839   -0.447767
     16          1           0        4.431374    0.007742   -1.600830
     17          1           0        4.848768    0.895994   -0.160841
     18          6           0        4.176760    0.140377   -0.555232
     19          1           0        2.200822   -1.314521   -1.109166
     20          8           0        1.156364    0.311761    1.360173
     21          6           0        2.230682    0.723982    0.984609
     22          7           0        1.815271   -0.379538   -1.139186
     23          1           0        1.765114   -0.135334   -2.117855
     24          8           0        2.995243    1.377075    1.828731
     25          1           0        4.356778   -0.793243   -0.030775
     26          1           0        3.827489    1.667459    1.451195
     27         29           0       -0.028471   -0.627051   -0.298152
     28         17           0        0.201572   -2.891726   -0.181182
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523971   0.000000
     3  H    1.086082   2.170921   0.000000
     4  H    1.084213   2.135974   1.763340   0.000000
     5  H    1.085484   2.177066   1.767144   1.742317   0.000000
     6  C    2.554575   1.516284   2.798305   3.468261   2.890721
     7  O    3.598159   2.387630   3.693743   4.419183   4.077653
     8  O    2.951419   2.446281   3.129116   3.990761   2.829859
     9  H    2.567640   2.495302   2.862848   3.579444   2.130807
    10  N    2.500366   1.470199   2.835798   2.686181   3.438465
    11  H    2.148981   1.088090   3.058601   2.509770   2.454041
    12  H    2.549257   2.046591   2.513507   2.678510   3.606862
    13  H    2.869410   2.042648   3.387242   2.682485   3.771383
    14  H    5.763036   4.618800   6.334330   5.554075   6.527561
    15  C    6.108251   4.808644   6.596736   6.075943   6.875403
    16  H    7.921056   6.745685   8.298605   7.759595   8.781680
    17  H    8.133531   6.862966   8.699712   7.994327   8.840819
    18  C    7.619981   6.331315   8.079542   7.546924   8.398025
    19  H    6.423917   5.160756   6.592091   6.571180   7.309819
    20  O    5.237993   3.726578   5.791395   5.578549   5.755684
    21  C    5.898250   4.458229   6.504638   6.039728   6.478516
    22  N    5.612567   4.368991   5.875837   5.683044   6.497833
    23  H    5.580853   4.538478   5.773308   5.504195   6.549185
    24  O    6.777562   5.379844   7.500228   6.868236   7.229801
    25  H    8.138079   6.766904   8.540280   8.189727   8.898633
    26  H    7.379567   6.040987   8.107612   7.353643   7.880163
    27  Cu   4.287022   2.942406   4.455150   4.709516   5.078166
    28  Cl   6.183445   4.969227   6.074754   6.736116   6.940011
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220158   0.000000
     8  O    1.301176   2.167485   0.000000
     9  H    1.905490   2.995093   0.959712   0.000000
    10  N    2.397626   2.614256   3.617044   3.870650   0.000000
    11  H    2.081477   2.908634   2.811714   2.747847   2.074711
    12  H    2.856251   3.040503   3.988167   4.217496   1.012999
    13  H    3.241836   3.515368   4.406140   4.536684   1.009700
    14  H    5.353737   5.107436   6.561550   6.888966   3.584239
    15  C    5.243454   4.762465   6.456135   6.922947   3.764701
    16  H    7.220701   6.639932   8.474078   8.963392   5.509239
    17  H    7.316649   6.824647   8.469189   8.913261   5.888154
    18  C    6.702890   6.111631   7.903250   8.410737   5.244527
    19  H    5.241181   4.423813   6.479172   7.123507   3.941111
    20  O    3.623320   3.102209   4.621943   5.189083   3.340963
    21  C    4.652314   4.198037   5.711562   6.198548   3.834939
    22  N    4.668555   4.040450   5.943932   6.493928   3.116725
    23  H    5.057859   4.561129   6.358333   6.828164   3.130071
    24  O    5.597808   5.248306   6.520473   6.935521   4.944483
    25  H    6.906806   6.156872   8.064339   8.668347   5.727879
    26  H    6.397916   6.057611   7.374055   7.757297   5.469609
    27  Cu   2.780032   2.015663   4.019690   4.675988   2.079779
    28  Cl   4.307992   3.150583   5.272146   6.125185   4.206815
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.892210   0.000000
    13  H    2.243563   1.612646   0.000000
    14  H    4.359396   4.207336   2.981770   0.000000
    15  C    4.630979   4.389211   3.432893   1.088296   0.000000
    16  H    6.666702   5.885619   5.099538   2.495342   2.140784
    17  H    6.516316   6.508793   5.414403   2.468299   2.180752
    18  C    6.140295   5.781850   4.886503   2.146186   1.525352
    19  H    5.384517   4.218440   4.023575   2.883299   2.050880
    20  O    3.419968   4.216184   3.478771   2.946143   2.398780
    21  C    4.066986   4.680915   3.673163   2.088904   1.520691
    22  N    4.532179   3.494482   3.071074   2.077260   1.470954
    23  H    4.801044   3.279510   2.940487   2.220519   2.041882
    24  O    4.775998   5.847813   4.669571   2.771098   2.435758
    25  H    6.622758   6.257470   5.536898   3.055073   2.167807
    26  H    5.443378   6.321118   5.059429   2.669027   2.465378
    27  Cu   3.340853   2.539988   2.677142   3.446490   2.990857
    28  Cl   5.479755   4.325230   4.868834   5.080439   4.275603
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742635   0.000000
    18  C    1.084295   1.085402   0.000000
    19  H    2.639219   3.577334   2.515532   0.000000
    20  O    4.425569   4.035922   3.580634   3.135813   0.000000
    21  C    3.469949   2.862870   2.549299   2.922376   1.210427
    22  N    2.684603   3.433110   2.487558   1.011802   2.675603
    23  H    2.719692   3.795058   2.886839   1.611762   3.559095
    24  O    3.962251   2.761411   2.934055   4.062884   2.176216
    25  H    1.764147   1.764226   1.085868   2.466335   3.660386
    26  H    3.526215   2.058356   2.545529   4.253668   2.996850
    27  Cu   4.689365   5.111358   4.282406   2.469839   2.243935
    28  Cl   5.321047   5.995304   5.013550   2.710300   3.680996
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429162   0.000000
    23  H    3.252762   1.009923   0.000000
    24  O    1.312869   3.645072   4.401833   0.000000
    25  H    2.802368   2.803388   3.391971   3.165726   0.000000
    26  H    1.912497   3.866431   4.499063   0.958900   2.920862
    27  Cu   2.928231   2.041564   2.601933   4.205115   4.396535
    28  Cl   4.306936   3.135742   3.713901   5.483339   4.657466
                   26         27         28
    26  H    0.000000
    27  Cu   4.815954   0.000000
    28  Cl   6.049636   2.279332   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.97D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.547775   -1.598610    1.199614
      2          6           0       -2.310932   -1.191388    0.407860
      3          1           0       -4.015198   -0.741256    1.675045
      4          1           0       -3.253619   -2.304385    1.968297
      5          1           0       -4.282174   -2.099812    0.576934
      6          6           0       -2.560951   -0.117380   -0.632867
      7          8           0       -1.755315    0.779769   -0.819581
      8          8           0       -3.629111   -0.157570   -1.374810
      9          1           0       -4.214937   -0.891514   -1.176871
     10          7           0       -1.210545   -0.712100    1.256927
     11          1           0       -1.940384   -2.045821   -0.154792
     12          1           0       -1.587705   -0.208598    2.050906
     13          1           0       -0.714617   -1.501918    1.643886
     14          1           0        2.212459   -1.768789    1.141930
     15          6           0        2.485607   -0.888147    0.563788
     16          1           0        4.278861   -0.467341    1.654714
     17          1           0        4.540481   -1.584071    0.342750
     18          6           0        3.996554   -0.690393    0.631852
     19          1           0        2.273338    1.109207    0.978070
     20          8           0        0.966917   -0.636203   -1.275845
     21          6           0        1.968757   -1.157846   -0.840715
     22          7           0        1.748954    0.256005    1.122328
     23          1           0        1.671536    0.148150    2.123487
     24          8           0        2.615445   -2.022149   -1.587978
     25          1           0        4.312759    0.130551   -0.004681
     26          1           0        3.396852   -2.386929   -1.168660
     27         29           0       -0.043051    0.675666    0.238819
     28         17           0        0.531231    2.844863   -0.161355
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6934933      0.3521222      0.2926808
 Leave Link  202 at Mon Jul 26 19:54:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.5745546408 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2181
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.36D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    295.317 Ang**2
 GePol: Cavity volume                                =    305.320 Ang**3
 Leave Link  301 at Mon Jul 26 19:54:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.09D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.77D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:54:13 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:54:13 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999671   -0.024060   -0.005043   -0.007299 Ang=  -2.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04804576315    
 Leave Link  401 at Mon Jul 26 19:54:16 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14270283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.28D-15 for   1662   1383.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2162.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.71D-12 for   1546   1528.
 E= -2747.55589917788    
 DIIS: error= 1.70D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55589917788     IErMin= 1 ErrMin= 1.70D-02
 ErrMax= 1.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-01 BMatP= 3.86D-01
 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.03D-02 MaxDP=8.88D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.24D-02    CP:  1.38D+00
 E= -2745.08788229588     Delta-E=        2.468016882000 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.09D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.55589917788     IErMin= 1 ErrMin= 1.70D-02
 ErrMax= 8.09D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D+01 BMatP= 3.86D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.179D-01
 Coeff:      0.982D+00 0.179D-01
 Gap=    -0.415 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 RMSDP=1.25D-01 MaxDP=1.70D+01 DE= 2.47D+00 OVMax= 4.73D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.05D-03    CP:  1.02D+00 -8.75D-02
 E= -2747.58085323116     Delta-E=       -2.492970935274 Rises=F Damp=F
 DIIS: error= 3.74D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58085323116     IErMin= 3 ErrMin= 3.74D-03
 ErrMax= 3.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-02 BMatP= 3.86D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-03 0.326D-01 0.967D+00
 Coeff:      0.275D-03 0.326D-01 0.967D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.60D-03 MaxDP=4.83D-01 DE=-2.49D+00 OVMax= 1.12D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.42D-03    CP:  9.95D-01 -5.30D-02  7.30D-01
 E= -2747.58464554309     Delta-E=       -0.003792311935 Rises=F Damp=F
 DIIS: error= 3.68D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58464554309     IErMin= 4 ErrMin= 3.68D-04
 ErrMax= 3.68D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-04 BMatP= 3.12D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-02 0.410D-02 0.101D+00 0.900D+00
 Coeff:     -0.530D-02 0.410D-02 0.101D+00 0.900D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.28D-03 MaxDP=2.00D-01 DE=-3.79D-03 OVMax= 6.89D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.34D-04    CP:  9.84D-01 -4.55D-02  6.36D-01  1.15D+00
 E= -2747.58486320838     Delta-E=       -0.000217665290 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58486320838     IErMin= 5 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-04 BMatP= 8.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02-0.338D-03 0.292D-02 0.375D+00 0.625D+00
 Coeff:     -0.225D-02-0.338D-03 0.292D-02 0.375D+00 0.625D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=3.48D-02 DE=-2.18D-04 OVMax= 2.02D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.15D-05    CP:  9.86D-01 -4.67D-02  6.49D-01  1.13D+00  9.03D-01
 E= -2747.58494845906     Delta-E=       -0.000085250675 Rises=F Damp=F
 DIIS: error= 9.55D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58494845906     IErMin= 6 ErrMin= 9.55D-05
 ErrMax= 9.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-05 BMatP= 3.72D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.979D-03-0.479D-03 0.101D-01 0.274D-01 0.179D+00 0.785D+00
 Coeff:     -0.979D-03-0.479D-03 0.101D-01 0.274D-01 0.179D+00 0.785D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=5.10D-02 DE=-8.53D-05 OVMax= 1.82D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.97D-05    CP:  9.89D-01 -4.93D-02  6.72D-01  1.08D+00  8.20D-01
                    CP:  1.40D+00
 E= -2747.58496693245     Delta-E=       -0.000018473394 Rises=F Damp=F
 DIIS: error= 7.95D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58496693245     IErMin= 7 ErrMin= 7.95D-05
 ErrMax= 7.95D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 4.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03-0.157D-03 0.762D-02-0.621D-01-0.616D-01 0.303D+00
 Coeff-Com:  0.813D+00
 Coeff:     -0.164D-03-0.157D-03 0.762D-02-0.621D-01-0.616D-01 0.303D+00
 Coeff:      0.813D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.50D-02 DE=-1.85D-05 OVMax= 1.93D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.83D-05    CP:  9.90D-01 -5.06D-02  6.83D-01  1.06D+00  7.85D-01
                    CP:  1.63D+00  1.30D+00
 E= -2747.58497817843     Delta-E=       -0.000011245977 Rises=F Damp=F
 DIIS: error= 7.25D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58497817843     IErMin= 8 ErrMin= 7.25D-05
 ErrMax= 7.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-03 0.211D-04-0.127D-02-0.174D-01-0.493D-01-0.884D-01
 Coeff-Com:  0.247D+00 0.909D+00
 Coeff:      0.131D-03 0.211D-04-0.127D-02-0.174D-01-0.493D-01-0.884D-01
 Coeff:      0.247D+00 0.909D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.66D-05 MaxDP=9.88D-03 DE=-1.12D-05 OVMax= 1.97D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  9.90D-01 -5.08D-02  6.87D-01  1.05D+00  7.76D-01
                    CP:  1.73D+00  1.43D+00  1.66D+00
 E= -2747.58498666879     Delta-E=       -0.000008490365 Rises=F Damp=F
 DIIS: error= 6.04D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58498666879     IErMin= 9 ErrMin= 6.04D-05
 ErrMax= 6.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-06 BMatP= 5.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03 0.681D-04-0.301D-02 0.206D-01 0.149D-01-0.142D+00
 Coeff-Com: -0.303D+00 0.121D+00 0.129D+01
 Coeff:      0.111D-03 0.681D-04-0.301D-02 0.206D-01 0.149D-01-0.142D+00
 Coeff:     -0.303D+00 0.121D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.97D-05 MaxDP=1.49D-02 DE=-8.49D-06 OVMax= 2.83D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  9.91D-01 -5.13D-02  6.92D-01  1.03D+00  7.55D-01
                    CP:  1.85D+00  1.66D+00  2.33D+00  1.88D+00
 E= -2747.58499667712     Delta-E=       -0.000010008327 Rises=F Damp=F
 DIIS: error= 4.94D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58499667712     IErMin=10 ErrMin= 4.94D-05
 ErrMax= 4.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-06 BMatP= 3.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-04-0.223D-04 0.236D-02 0.115D-01 0.490D-01 0.119D+00
 Coeff-Com: -0.281D+00-0.120D+01 0.835D-03 0.230D+01
 Coeff:     -0.809D-04-0.223D-04 0.236D-02 0.115D-01 0.490D-01 0.119D+00
 Coeff:     -0.281D+00-0.120D+01 0.835D-03 0.230D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=3.28D-02 DE=-1.00D-05 OVMax= 6.45D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.03D-05    CP:  9.92D-01 -5.22D-02  7.04D-01  1.00D+00  6.96D-01
                    CP:  2.05D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58501178063     Delta-E=       -0.000015103513 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58501178063     IErMin=11 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-07 BMatP= 2.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-04-0.277D-04-0.378D-03-0.483D-02 0.794D-02 0.108D+00
 Coeff-Com:  0.123D+00-0.316D+00-0.717D+00 0.509D+00 0.129D+01
 Coeff:     -0.612D-04-0.277D-04-0.378D-03-0.483D-02 0.794D-02 0.108D+00
 Coeff:      0.123D+00-0.316D+00-0.717D+00 0.509D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.34D-05 MaxDP=1.04D-02 DE=-1.51D-05 OVMax= 3.78D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  9.92D-01 -5.25D-02  7.07D-01  9.96D-01  6.64D-01
                    CP:  2.10D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2747.58501571694     Delta-E=       -0.000003936309 Rises=F Damp=F
 DIIS: error= 7.58D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58501571694     IErMin=12 ErrMin= 7.58D-06
 ErrMax= 7.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-07 BMatP= 8.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05-0.764D-05-0.231D-02-0.327D-02-0.868D-02 0.113D-01
 Coeff-Com:  0.149D+00 0.249D+00-0.329D+00-0.496D+00 0.514D+00 0.915D+00
 Coeff:      0.254D-05-0.764D-05-0.231D-02-0.327D-02-0.868D-02 0.113D-01
 Coeff:      0.149D+00 0.249D+00-0.329D+00-0.496D+00 0.514D+00 0.915D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=3.63D-03 DE=-3.94D-06 OVMax= 1.26D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.70D-06    CP:  9.93D-01 -5.25D-02  7.08D-01  9.98D-01  6.51D-01
                    CP:  2.10D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.53D+00
 E= -2747.58501620906     Delta-E=       -0.000000492111 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58501620906     IErMin=13 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-08 BMatP= 2.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-04 0.555D-05-0.102D-02-0.794D-03-0.459D-02-0.109D-01
 Coeff-Com:  0.402D-01 0.143D+00-0.114D-01-0.274D+00-0.406D-01 0.403D+00
 Coeff-Com:  0.758D+00
 Coeff:      0.151D-04 0.555D-05-0.102D-02-0.794D-03-0.459D-02-0.109D-01
 Coeff:      0.402D-01 0.143D+00-0.114D-01-0.274D+00-0.406D-01 0.403D+00
 Coeff:      0.758D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.19D-03 DE=-4.92D-07 OVMax= 2.91D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  9.93D-01 -5.26D-02  7.08D-01  9.99D-01  6.44D-01
                    CP:  2.11D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00  1.71D+00  1.54D+00
 E= -2747.58501626356     Delta-E=       -0.000000054501 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58501626356     IErMin=14 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-08 BMatP= 5.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-05 0.180D-05-0.102D-05 0.363D-03 0.738D-03-0.326D-02
 Coeff-Com: -0.160D-01-0.163D-01 0.516D-01 0.318D-01-0.100D+00-0.718D-01
 Coeff-Com:  0.184D+00 0.939D+00
 Coeff:      0.704D-05 0.180D-05-0.102D-05 0.363D-03 0.738D-03-0.326D-02
 Coeff:     -0.160D-01-0.163D-01 0.516D-01 0.318D-01-0.100D+00-0.718D-01
 Coeff:      0.184D+00 0.939D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.90D-06 MaxDP=6.90D-04 DE=-5.45D-08 OVMax= 1.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.44D-01
                    CP:  2.11D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.76D+00  1.84D+00  1.51D+00
 E= -2747.58501628218     Delta-E=       -0.000000018629 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58501628218     IErMin=15 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05-0.707D-06 0.400D-03 0.294D-03 0.178D-02 0.316D-02
 Coeff-Com: -0.199D-01-0.593D-01 0.228D-01 0.111D+00-0.198D-01-0.168D+00
 Coeff-Com: -0.205D+00 0.321D+00 0.101D+01
 Coeff:     -0.233D-05-0.707D-06 0.400D-03 0.294D-03 0.178D-02 0.316D-02
 Coeff:     -0.199D-01-0.593D-01 0.228D-01 0.111D+00-0.198D-01-0.168D+00
 Coeff:     -0.205D+00 0.321D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=4.83D-04 DE=-1.86D-08 OVMax= 1.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.99D-07    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.43D-01
                    CP:  2.12D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.81D+00  2.01D+00  1.91D+00  1.70D+00
 E= -2747.58501629757     Delta-E=       -0.000000015385 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58501629757     IErMin=16 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-09 BMatP= 7.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-05-0.409D-06 0.867D-04-0.221D-03-0.691D-03 0.686D-03
 Coeff-Com:  0.728D-02 0.109D-01-0.203D-01-0.225D-01 0.482D-01 0.371D-01
 Coeff-Com: -0.989D-01-0.468D+00 0.572D-01 0.145D+01
 Coeff:     -0.403D-05-0.409D-06 0.867D-04-0.221D-03-0.691D-03 0.686D-03
 Coeff:      0.728D-02 0.109D-01-0.203D-01-0.225D-01 0.482D-01 0.371D-01
 Coeff:     -0.989D-01-0.468D+00 0.572D-01 0.145D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.13D-06 MaxDP=3.91D-04 DE=-1.54D-08 OVMax= 1.27D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.55D-07    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.43D-01
                    CP:  2.12D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.84D+00  2.08D+00  2.19D+00  2.26D+00
                    CP:  2.54D+00
 E= -2747.58501631373     Delta-E=       -0.000000016164 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58501631373     IErMin=17 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-09 BMatP= 5.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-06-0.734D-06-0.382D-03-0.146D-03-0.160D-02-0.286D-02
 Coeff-Com:  0.200D-01 0.588D-01-0.225D-01-0.114D+00 0.300D-01 0.167D+00
 Coeff-Com:  0.152D+00-0.452D+00-0.967D+00 0.428D+00 0.170D+01
 Coeff:     -0.274D-06-0.734D-06-0.382D-03-0.146D-03-0.160D-02-0.286D-02
 Coeff:      0.200D-01 0.588D-01-0.225D-01-0.114D+00 0.300D-01 0.167D+00
 Coeff:      0.152D+00-0.452D+00-0.967D+00 0.428D+00 0.170D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.27D-06 MaxDP=3.70D-04 DE=-1.62D-08 OVMax= 2.01D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.43D-01
                    CP:  2.13D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.86D+00  2.09D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  2.84D+00
 E= -2747.58501633093     Delta-E=       -0.000000017192 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58501633093     IErMin=18 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 3.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05 0.647D-06-0.164D-03 0.104D-03-0.256D-04-0.122D-02
 Coeff-Com:  0.110D-02 0.884D-02 0.698D-02-0.186D-01-0.190D-01 0.239D-01
 Coeff-Com:  0.936D-01 0.166D+00-0.280D+00-0.762D+00 0.411D+00 0.137D+01
 Coeff:      0.222D-05 0.647D-06-0.164D-03 0.104D-03-0.256D-04-0.122D-02
 Coeff:      0.110D-02 0.884D-02 0.698D-02-0.186D-01-0.190D-01 0.239D-01
 Coeff:      0.936D-01 0.166D+00-0.280D+00-0.762D+00 0.411D+00 0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=1.63D-04 DE=-1.72D-08 OVMax= 1.54D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.44D-01
                    CP:  2.13D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.87D+00  2.05D+00  2.56D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00
 E= -2747.58501633681     Delta-E=       -0.000000005887 Rises=F Damp=F
 DIIS: error= 3.37D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58501633681     IErMin=19 ErrMin= 3.37D-07
 ErrMax= 3.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-06 0.718D-07 0.112D-03-0.131D-04 0.380D-03 0.920D-03
 Coeff-Com: -0.524D-02-0.161D-01 0.536D-02 0.306D-01-0.618D-02-0.430D-01
 Coeff-Com: -0.444D-01 0.113D+00 0.264D+00-0.823D-01-0.471D+00-0.464D-01
 Coeff-Com:  0.130D+01
 Coeff:      0.180D-06 0.718D-07 0.112D-03-0.131D-04 0.380D-03 0.920D-03
 Coeff:     -0.524D-02-0.161D-01 0.536D-02 0.306D-01-0.618D-02-0.430D-01
 Coeff:     -0.444D-01 0.113D+00 0.264D+00-0.823D-01-0.471D+00-0.464D-01
 Coeff:      0.130D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.57D-04 DE=-5.89D-09 OVMax= 4.83D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  9.93D-01 -5.26D-02  7.07D-01  1.00D+00  6.44D-01
                    CP:  2.13D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.87D+00  2.05D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00  1.31D+00
 E= -2747.58501633753     Delta-E=       -0.000000000717 Rises=F Damp=F
 DIIS: error= 9.49D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58501633753     IErMin=20 ErrMin= 9.49D-08
 ErrMax= 9.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-11 BMatP= 1.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-06-0.119D-06 0.373D-04-0.179D-04 0.149D-04 0.278D-03
 Coeff-Com: -0.418D-03-0.243D-02-0.122D-02 0.516D-02 0.325D-02-0.687D-02
 Coeff-Com: -0.190D-01-0.313D-01 0.663D-01 0.154D+00-0.101D+00-0.286D+00
 Coeff-Com:  0.766D-01 0.114D+01
 Coeff:     -0.282D-06-0.119D-06 0.373D-04-0.179D-04 0.149D-04 0.278D-03
 Coeff:     -0.418D-03-0.243D-02-0.122D-02 0.516D-02 0.325D-02-0.687D-02
 Coeff:     -0.190D-01-0.313D-01 0.663D-01 0.154D+00-0.101D+00-0.286D+00
 Coeff:      0.766D-01 0.114D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=3.02D-05 DE=-7.17D-10 OVMax= 1.13D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58501633755     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58501633755     IErMin=20 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-11 BMatP= 3.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-06-0.168D-04 0.188D-05-0.883D-04-0.133D-03 0.126D-02
 Coeff-Com:  0.333D-02-0.182D-02-0.614D-02 0.254D-02 0.880D-02 0.499D-02
 Coeff-Com: -0.406D-01-0.491D-01 0.748D-01 0.932D-01-0.825D-01-0.322D+00
 Coeff-Com:  0.364D+00 0.949D+00
 Coeff:     -0.199D-06-0.168D-04 0.188D-05-0.883D-04-0.133D-03 0.126D-02
 Coeff:      0.333D-02-0.182D-02-0.614D-02 0.254D-02 0.880D-02 0.499D-02
 Coeff:     -0.406D-01-0.491D-01 0.748D-01 0.932D-01-0.825D-01-0.322D+00
 Coeff:      0.364D+00 0.949D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.58D-05 DE=-2.00D-11 OVMax= 3.22D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00
 E= -2747.58501633759     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.34D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58501633759     IErMin=20 ErrMin= 2.34D-08
 ErrMax= 2.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.577D-05-0.167D-04-0.793D-04 0.421D-03 0.131D-02
 Coeff-Com: -0.217D-03-0.271D-02 0.131D-04 0.398D-02 0.550D-02-0.242D-02
 Coeff-Com: -0.291D-01-0.176D-01 0.475D-01 0.504D-01-0.103D+00-0.198D+00
 Coeff-Com:  0.235D+00 0.101D+01
 Coeff:     -0.155D-04 0.577D-05-0.167D-04-0.793D-04 0.421D-03 0.131D-02
 Coeff:     -0.217D-03-0.271D-02 0.131D-04 0.398D-02 0.550D-02-0.242D-02
 Coeff:     -0.291D-01-0.176D-01 0.475D-01 0.504D-01-0.103D+00-0.198D+00
 Coeff:      0.235D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.43D-08 MaxDP=1.59D-05 DE=-3.82D-11 OVMax= 1.54D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.61D-08    CP:  1.00D+00  1.45D+00
 E= -2747.58501633765     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58501633765     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-13 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05 0.121D-04 0.237D-04-0.128D-03-0.403D-03 0.231D-03
 Coeff-Com:  0.642D-03-0.360D-03-0.887D-03 0.686D-04 0.688D-02 0.405D-02
 Coeff-Com: -0.170D-01-0.971D-02 0.252D-01 0.448D-01-0.102D+00-0.153D+00
 Coeff-Com:  0.146D+00 0.106D+01
 Coeff:     -0.130D-05 0.121D-04 0.237D-04-0.128D-03-0.403D-03 0.231D-03
 Coeff:      0.642D-03-0.360D-03-0.887D-03 0.686D-04 0.688D-02 0.405D-02
 Coeff:     -0.170D-01-0.971D-02 0.252D-01 0.448D-01-0.102D+00-0.153D+00
 Coeff:      0.146D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.43D-06 DE=-6.18D-11 OVMax= 5.97D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.54D+00  9.78D-01
 E= -2747.58501633765     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58501633765     IErMin=20 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-13 BMatP= 5.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.780D-06-0.717D-05-0.219D-04-0.854D-05 0.521D-04 0.194D-04
 Coeff-Com: -0.598D-04-0.855D-04 0.192D-03 0.970D-03 0.136D-02-0.256D-02
 Coeff-Com: -0.302D-02 0.127D-02 0.156D-01 0.419D-02-0.596D-01-0.119D+00
 Coeff-Com:  0.234D+00 0.926D+00
 Coeff:     -0.780D-06-0.717D-05-0.219D-04-0.854D-05 0.521D-04 0.194D-04
 Coeff:     -0.598D-04-0.855D-04 0.192D-03 0.970D-03 0.136D-02-0.256D-02
 Coeff:     -0.302D-02 0.127D-02 0.156D-01 0.419D-02-0.596D-01-0.119D+00
 Coeff:      0.234D+00 0.926D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.51D-09 MaxDP=1.09D-06 DE=-5.46D-12 OVMax= 2.50D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.46D-09    CP:  1.00D+00  1.54D+00  9.58D-01  1.10D+00
 E= -2747.58501633759     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58501633765     IErMin=20 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-13 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-06 0.111D-04 0.439D-04-0.270D-04-0.684D-04 0.344D-04
 Coeff-Com:  0.113D-03 0.849D-04-0.892D-03-0.730D-03 0.200D-02 0.223D-02
 Coeff-Com: -0.423D-02-0.868D-02 0.232D-01 0.298D-01-0.524D-01-0.263D+00
 Coeff-Com:  0.168D+00 0.110D+01
 Coeff:     -0.864D-06 0.111D-04 0.439D-04-0.270D-04-0.684D-04 0.344D-04
 Coeff:      0.113D-03 0.849D-04-0.892D-03-0.730D-03 0.200D-02 0.223D-02
 Coeff:     -0.423D-02-0.868D-02 0.232D-01 0.298D-01-0.524D-01-0.263D+00
 Coeff:      0.168D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=2.34D-06 DE= 6.73D-11 OVMax= 2.61D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.41D-09    CP:  1.00D+00  1.54D+00  9.84D-01  9.23D-01  2.01D+00
 E= -2747.58501633748     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58501633765     IErMin=20 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.36D-14 BMatP= 1.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04 0.418D-04-0.413D-04-0.628D-04 0.655D-04 0.748D-04
 Coeff-Com: -0.179D-03-0.134D-02-0.671D-03 0.361D-02 0.196D-02-0.456D-02
 Coeff-Com: -0.106D-01 0.128D-01 0.387D-01 0.211D-01-0.206D+00-0.336D+00
 Coeff-Com:  0.302D+00 0.118D+01
 Coeff:      0.205D-04 0.418D-04-0.413D-04-0.628D-04 0.655D-04 0.748D-04
 Coeff:     -0.179D-03-0.134D-02-0.671D-03 0.361D-02 0.196D-02-0.456D-02
 Coeff:     -0.106D-01 0.128D-01 0.387D-01 0.211D-01-0.206D+00-0.336D+00
 Coeff:      0.302D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.46D-06 DE= 1.06D-10 OVMax= 2.89D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.94D-09    CP:  1.00D+00  1.55D+00  9.97D-01  7.53D-01  2.76D+00
                    CP:  1.75D+00
 E= -2747.58501633757     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 8.50D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58501633765     IErMin=20 ErrMin= 8.50D-09
 ErrMax= 8.50D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-14 BMatP= 7.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.58D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.89D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.90D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.143D-04 0.123D-04 0.282D-04 0.619D-03 0.332D-03-0.161D-02
 Coeff-Com: -0.183D-02 0.364D-02 0.860D-02-0.222D-01-0.290D-01 0.458D-01
 Coeff-Com:  0.272D+00-0.112D+00-0.113D+01-0.218D+00 0.218D+01
 Coeff:     -0.143D-04 0.123D-04 0.282D-04 0.619D-03 0.332D-03-0.161D-02
 Coeff:     -0.183D-02 0.364D-02 0.860D-02-0.222D-01-0.290D-01 0.458D-01
 Coeff:      0.272D+00-0.112D+00-0.113D+01-0.218D+00 0.218D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.65D-06 DE=-8.55D-11 OVMax= 5.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  1.60D+00  9.90D-01  4.74D-01  3.00D+00
                    CP:  2.94D+00  2.74D+00
 E= -2747.58501633766     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 4.67D-09 at cycle  28 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58501633766     IErMin=18 ErrMin= 4.67D-09
 ErrMax= 4.67D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-14 BMatP= 4.47D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.55D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.56D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.934D-03 0.260D-03-0.285D-02-0.759D-03 0.447D-02 0.547D-02
 Coeff-Com: -0.171D-01-0.195D-01 0.234D-01 0.165D+00 0.686D-01-0.452D+00
 Coeff-Com: -0.578D+00 0.532D+00 0.127D+01
 Coeff:      0.934D-03 0.260D-03-0.285D-02-0.759D-03 0.447D-02 0.547D-02
 Coeff:     -0.171D-01-0.195D-01 0.234D-01 0.165D+00 0.686D-01-0.452D+00
 Coeff:     -0.578D+00 0.532D+00 0.127D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.37D-06 DE=-8.91D-11 OVMax= 3.89D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.29D-09    CP:  1.00D+00  1.64D+00  1.02D+00  1.67D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58501633759     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 1.74D-09 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58501633766     IErMin=16 ErrMin= 1.74D-09
 ErrMax= 1.74D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-15 BMatP= 1.77D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.24D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.112D-03-0.376D-04 0.738D-03-0.806D-03-0.237D-02 0.689D-02
 Coeff-Com:  0.663D-02-0.214D-01-0.609D-01 0.809D-01 0.280D+00-0.983D-01
 Coeff-Com: -0.632D+00 0.372D+00 0.107D+01
 Coeff:     -0.112D-03-0.376D-04 0.738D-03-0.806D-03-0.237D-02 0.689D-02
 Coeff:      0.663D-02-0.214D-01-0.609D-01 0.809D-01 0.280D+00-0.983D-01
 Coeff:     -0.632D+00 0.372D+00 0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.64D-09 MaxDP=1.23D-06 DE= 6.37D-11 OVMax= 1.62D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.15D-09    CP:  1.00D+00  1.66D+00  1.04D+00  7.50D-02  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.49D+00
 E= -2747.58501633756     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.45D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58501633766     IErMin=16 ErrMin= 1.45D-09
 ErrMax= 1.45D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-15 BMatP= 4.96D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.30D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.790D-04 0.180D-03-0.552D-03-0.539D-03 0.342D-02 0.179D-02
 Coeff-Com: -0.129D-01-0.273D-01 0.480D-01 0.135D+00-0.475D-01-0.323D+00
 Coeff-Com:  0.127D+00 0.518D+00 0.578D+00
 Coeff:      0.790D-04 0.180D-03-0.552D-03-0.539D-03 0.342D-02 0.179D-02
 Coeff:     -0.129D-01-0.273D-01 0.480D-01 0.135D+00-0.475D-01-0.323D+00
 Coeff:      0.127D+00 0.518D+00 0.578D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.15D-09 MaxDP=1.77D-07 DE= 3.55D-11 OVMax= 3.61D-08

 Error on total polarization charges =  0.01505
 SCF Done:  E(UBHandHLYP) =  -2747.58501634     A.U. after   30 cycles
            NFock= 30  Conv=0.11D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739145688373D+03 PE=-9.636139560968D+03 EE= 2.584834301618D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:58:41 2021, MaxMem=  4294967296 cpu:      4219.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13203674D+03


 **** Warning!!: The largest beta MO coefficient is  0.13349032D+03

 Leave Link  801 at Mon Jul 26 19:58:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:58:42 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:58:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:03:05 2021, MaxMem=  4294967296 cpu:      4214.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.07D+00 5.99D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-03 6.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-05 5.83D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 3.46D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-09 5.40D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-11 4.35D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-13 2.59D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-15 2.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:20:16 2021, MaxMem=  4294967296 cpu:     16480.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Mon Jul 26 20:20:24 2021, MaxMem=  4294967296 cpu:       136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:20:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:23:58 2021, MaxMem=  4294967296 cpu:      3422.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.55358506D-01-6.13728328D+00 4.16401002D+00
 Polarizability= 1.69571606D+02 4.04444022D+00 1.59122605D+02
                 5.76207111D+00-3.82764347D+00 1.37341471D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012478   -0.000320439    0.000043293
      2        6           0.000031383   -0.000725899   -0.000060049
      3        1           0.000204828    0.000147400    0.000001680
      4        1          -0.000094813    0.000187143    0.000043940
      5        1          -0.000241076   -0.000323945    0.000143770
      6        6           0.000408337   -0.000026149    0.000025877
      7        8          -0.000018676    0.000157112   -0.000302969
      8        8          -0.000071717    0.000311133    0.000354126
      9        1          -0.000174850    0.000121242   -0.000474420
     10        7          -0.000554691   -0.000513671    0.000444646
     11        1          -0.000005406    0.000588969   -0.000296988
     12        1           0.000559937    0.000507105   -0.000114545
     13        1          -0.000214258   -0.000401647    0.000303224
     14        1           0.000410426    0.000058143    0.000227085
     15        6          -0.000101568    0.000436320   -0.000067123
     16        1          -0.000032512    0.000032225    0.000004612
     17        1           0.000028651   -0.000027961   -0.000029140
     18        6           0.000048389   -0.000020185   -0.000117855
     19        1          -0.000018352   -0.000059885    0.000346508
     20        8           0.000025120    0.000050895   -0.000124826
     21        6           0.000170558   -0.000227281    0.000358711
     22        7          -0.000115524    0.000084945   -0.000667568
     23        1           0.000114622   -0.000201328   -0.000158317
     24        8           0.000007040   -0.000044780    0.000000397
     25        1           0.000055977    0.000011451   -0.000028492
     26        1          -0.000088845    0.000115659   -0.000010047
     27       29          -0.000174049    0.000008688   -0.000071212
     28       17          -0.000146453    0.000074740    0.000225681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000725899 RMS     0.000250889
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 20:23:58 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000823144 RMS     0.000223038
 Search for a local minimum.
 Step number  10 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22304D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.06D-03 DEPred=-1.13D-03 R= 9.41D-01
 TightC=F SS=  1.41D+00  RLast= 5.56D-01 DXNew= 4.0363D+00 1.6669D+00
 Trust test= 9.41D-01 RLast= 5.56D-01 DXMaxT set to 2.40D+00
 ITU=  1  0  0  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00143   0.00052   0.00201   0.00316   0.00357
     Eigenvalues ---    0.00481   0.00575   0.01064   0.01125   0.01237
     Eigenvalues ---    0.01313   0.01897   0.02080   0.02527   0.03203
     Eigenvalues ---    0.03739   0.03800   0.04018   0.04092   0.04159
     Eigenvalues ---    0.04374   0.04733   0.04790   0.04816   0.04864
     Eigenvalues ---    0.04952   0.05322   0.05769   0.05808   0.05879
     Eigenvalues ---    0.06291   0.07216   0.07408   0.07906   0.08739
     Eigenvalues ---    0.09531   0.11528   0.12654   0.13173   0.13389
     Eigenvalues ---    0.13516   0.14542   0.15376   0.16263   0.17134
     Eigenvalues ---    0.17542   0.18090   0.18570   0.20120   0.21318
     Eigenvalues ---    0.24594   0.24718   0.26884   0.30046   0.30334
     Eigenvalues ---    0.31982   0.34530   0.34623   0.35956   0.36040
     Eigenvalues ---    0.36212   0.36217   0.36264   0.36371   0.36805
     Eigenvalues ---    0.36912   0.36991   0.46618   0.46992   0.47724
     Eigenvalues ---    0.47914   0.49659   0.51550   0.56009   0.56233
     Eigenvalues ---    0.82696   0.84279   0.92304
 Eigenvalue     1 is  -1.43D-03 should be greater than     0.000000 Eigenvector:
                          D66       D68       D70       D60       D57
   1                    0.31158   0.28267   0.26813  -0.26715  -0.26026
                          D63       D58       D67       D59       D55
   1                   -0.24747  -0.22285   0.22245  -0.21804  -0.21596
 RFO step:  Lambda=-1.67830409D-03 EMin=-1.43464030D-03
 Quintic linear search produced a step of  0.33178.
 Iteration  1 RMS(Cart)=  0.24771657 RMS(Int)=  0.01777864
 Iteration  2 RMS(Cart)=  0.05506876 RMS(Int)=  0.00086321
 Iteration  3 RMS(Cart)=  0.00165912 RMS(Int)=  0.00050694
 Iteration  4 RMS(Cart)=  0.00000157 RMS(Int)=  0.00050694
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00050694
 ITry= 1 IFail=0 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87989  -0.00016  -0.00125   0.00397   0.00271   2.88260
    R2        2.05240  -0.00023  -0.00018   0.00032   0.00014   2.05254
    R3        2.04887   0.00007  -0.00021  -0.00020  -0.00041   2.04845
    R4        2.05127   0.00010  -0.00012  -0.00070  -0.00082   2.05045
    R5        2.86536  -0.00066   0.00109  -0.00221  -0.00099   2.86437
    R6        2.77827  -0.00027   0.00209  -0.00040   0.00112   2.77940
    R7        2.05619   0.00021  -0.00079   0.00195   0.00116   2.05735
    R8        2.30577  -0.00008   0.00002  -0.00112  -0.00055   2.30521
    R9        2.45887   0.00017   0.00002   0.00127   0.00128   2.46015
   R10        3.80905   0.00005   0.00057  -0.02822  -0.02724   3.78181
   R11        1.81359   0.00023   0.00048  -0.00043   0.00005   1.81364
   R12        1.91429  -0.00033   0.00047  -0.00174  -0.00127   1.91302
   R13        1.90806  -0.00051   0.00000   0.00059   0.00059   1.90864
   R14        3.93021  -0.00024   0.00183   0.02784   0.02926   3.95947
   R15        2.05658  -0.00010   0.00016  -0.00779  -0.00763   2.04895
   R16        2.88250   0.00011   0.00001  -0.00200  -0.00199   2.88051
   R17        2.87369   0.00015   0.00007  -0.00588  -0.00580   2.86789
   R18        2.77970   0.00055  -0.00111   0.00551   0.00440   2.78410
   R19        2.04902  -0.00001   0.00008  -0.00037  -0.00029   2.04873
   R20        2.05111  -0.00002   0.00000  -0.00195  -0.00195   2.04916
   R21        2.05199  -0.00001  -0.00019   0.00011  -0.00008   2.05192
   R22        1.91203   0.00005  -0.00004  -0.00035  -0.00039   1.91164
   R23        2.28738  -0.00007  -0.00023  -0.00032  -0.00055   2.28683
   R24        2.48096  -0.00004   0.00024   0.00265   0.00290   2.48386
   R25        1.90848   0.00011   0.00012  -0.00064  -0.00052   1.90796
   R26        3.85800   0.00060   0.00036   0.01189   0.01226   3.87025
   R27        1.81206  -0.00005  -0.00003   0.00158   0.00155   1.81361
   R28        4.30731  -0.00008  -0.00205   0.04673   0.04468   4.35200
    A1        1.94526  -0.00003  -0.00074   0.00374   0.00299   1.94826
    A2        1.89873   0.00023  -0.00023   0.00138   0.00115   1.89988
    A3        1.95460  -0.00017  -0.00115   0.00299   0.00184   1.95643
    A4        1.89682  -0.00005   0.00019   0.00026   0.00044   1.89726
    A5        1.90120  -0.00002  -0.00063  -0.00314  -0.00378   1.89742
    A6        1.86470   0.00004   0.00277  -0.00568  -0.00291   1.86179
    A7        1.99549  -0.00043  -0.00244   0.00043  -0.00145   1.99403
    A8        1.97634   0.00040  -0.00208   0.00293   0.00189   1.97822
    A9        1.91262  -0.00015  -0.00369  -0.00232  -0.00639   1.90623
   A10        1.86386   0.00000   0.00286   0.00772   0.00887   1.87274
   A11        1.83117   0.00021   0.00414  -0.00723  -0.00277   1.82840
   A12        1.87522  -0.00002   0.00209  -0.00236  -0.00032   1.87490
   A13        2.11410   0.00008   0.00176   0.00228   0.00273   2.11683
   A14        2.10001  -0.00082  -0.00044  -0.00235  -0.00222   2.09779
   A15        2.06859   0.00074  -0.00095  -0.00049  -0.00084   2.06774
   A16        2.02925  -0.00002   0.00138   0.02045   0.02039   2.04964
   A17        1.99010  -0.00042   0.00014  -0.00099  -0.00085   1.98925
   A18        1.91349   0.00002  -0.00006   0.00392   0.00451   1.91800
   A19        1.91127   0.00001  -0.00165   0.00029  -0.00029   1.91098
   A20        1.93368   0.00015   0.00269   0.01307   0.01264   1.94632
   A21        1.84553  -0.00011  -0.00064  -0.00412  -0.00521   1.84032
   A22        1.83489  -0.00006   0.00682  -0.02741  -0.01967   1.81522
   A23        2.01955  -0.00002  -0.00665   0.01210   0.00627   2.02582
   A24        1.90691  -0.00021   0.00004  -0.00126  -0.00126   1.90564
   A25        1.83571   0.00003  -0.00053  -0.00038  -0.00107   1.83464
   A26        1.87759   0.00037  -0.00132   0.01490   0.01354   1.89113
   A27        1.98327   0.00022   0.00263  -0.02027  -0.01765   1.96562
   A28        1.95874  -0.00028   0.00052  -0.00310  -0.00254   1.95620
   A29        1.89488  -0.00010  -0.00160   0.01216   0.01048   1.90536
   A30        1.90357  -0.00010  -0.00029   0.00207   0.00179   1.90535
   A31        1.95818   0.00008   0.00084  -0.00471  -0.00390   1.95429
   A32        1.93939   0.00009  -0.00027  -0.00688  -0.00717   1.93223
   A33        1.86519  -0.00001  -0.00012   0.00767   0.00755   1.87275
   A34        1.89826  -0.00001  -0.00053   0.00617   0.00565   1.90391
   A35        1.89697  -0.00006   0.00033  -0.00340  -0.00312   1.89384
   A36        2.13755  -0.00020   0.00000   0.01131   0.01129   2.14884
   A37        2.06580   0.00017  -0.00104  -0.01133  -0.01238   2.05342
   A38        2.07921   0.00003   0.00097   0.00035   0.00131   2.08052
   A39        1.92007  -0.00045   0.00140  -0.01836  -0.01685   1.90322
   A40        1.90894   0.00008  -0.00105   0.00964   0.00719   1.91613
   A41        2.02100   0.00062   0.00120   0.02418   0.02440   2.04540
   A42        1.84536   0.00010  -0.00056  -0.00020  -0.00017   1.84519
   A43        1.79248  -0.00016   0.00182  -0.06089  -0.05872   1.73377
   A44        1.96456  -0.00027  -0.00263   0.03746   0.03386   1.99842
   A45        1.98552   0.00002  -0.00121  -0.00316  -0.00436   1.98116
   A46        1.38437  -0.00017   0.00322   0.00251   0.00393   1.38830
   A47        1.64355   0.00005  -0.00305  -0.03541  -0.03786   1.60568
   A48        1.71502   0.00008  -0.01050   0.07988   0.07058   1.78560
   A49        2.61079  -0.00012   0.02421  -0.11823  -0.09384   2.51695
   A50        1.62127  -0.00008  -0.00286  -0.03507  -0.03723   1.58404
   A51        3.09939  -0.00009  -0.00728   0.08240   0.07451   3.17389
   A52        2.96214   0.00025   0.01687   0.02738   0.04419   3.00634
    D1       -0.96860  -0.00011  -0.01692  -0.03286  -0.04926  -1.01786
    D2        1.17168  -0.00013  -0.01670  -0.01965  -0.03681   1.13487
    D3       -3.01828   0.00000  -0.01803  -0.02236  -0.04045  -3.05872
    D4       -3.05977  -0.00018  -0.01655  -0.03639  -0.05242  -3.11218
    D5       -0.91949  -0.00020  -0.01632  -0.02318  -0.03997  -0.95946
    D6        1.17374  -0.00007  -0.01766  -0.02588  -0.04360   1.13014
    D7        1.16628  -0.00027  -0.01913  -0.03206  -0.05066   1.11562
    D8       -2.97663  -0.00029  -0.01891  -0.01885  -0.03821  -3.01484
    D9       -0.88340  -0.00016  -0.02024  -0.02155  -0.04185  -0.92525
   D10        2.44616   0.00014  -0.00828  -0.04085  -0.04935   2.39681
   D11       -0.72965   0.00026   0.00089  -0.06017  -0.05937  -0.78901
   D12        0.24588  -0.00007  -0.00609  -0.05099  -0.05775   0.18813
   D13       -2.92992   0.00004   0.00308  -0.07031  -0.06777  -2.99768
   D14       -1.74125  -0.00014  -0.01142  -0.04836  -0.05991  -1.80116
   D15        1.36614  -0.00003  -0.00225  -0.06769  -0.06993   1.29621
   D16       -0.61049   0.00033   0.03231   0.06242   0.09441  -0.51608
   D17        1.40699   0.00022   0.03056   0.05984   0.09051   1.49750
   D18       -2.62790   0.00032   0.02259   0.08587   0.10836  -2.51954
   D19        1.60123   0.00005   0.02989   0.07090   0.10067   1.70191
   D20       -2.66448  -0.00006   0.02814   0.06831   0.09678  -2.56770
   D21       -0.41618   0.00004   0.02016   0.09435   0.11463  -0.30155
   D22       -2.72495   0.00028   0.03681   0.06514   0.10147  -2.62348
   D23       -0.70747   0.00017   0.03506   0.06255   0.09758  -0.60989
   D24        1.54083   0.00026   0.02708   0.08859   0.11543   1.65625
   D25        0.06793   0.00002  -0.01191  -0.01876  -0.03113   0.03680
   D26       -3.04005  -0.00006  -0.02093   0.00026  -0.02125  -3.06131
   D27        0.02722   0.00027   0.02147   0.02333   0.04477   0.07199
   D28        3.13549   0.00037   0.03050   0.00456   0.03510  -3.11260
   D29       -0.24842   0.00003   0.01837   0.05900   0.07762  -0.17080
   D30       -2.86675   0.00014  -0.00682   0.17276   0.16560  -2.70115
   D31        0.37027  -0.00005  -0.02097  -0.08499  -0.10617   0.26410
   D32       -2.59187  -0.00030  -0.03784  -0.11237  -0.15037  -2.74224
   D33        1.76494  -0.00020  -0.03244  -0.09417  -0.12665   1.63829
   D34       -1.69551  -0.00011  -0.02605  -0.08051  -0.10648  -1.80199
   D35        1.62554  -0.00036  -0.04292  -0.10789  -0.15068   1.47486
   D36       -0.30083  -0.00026  -0.03752  -0.08969  -0.12696  -0.42779
   D37        2.55892   0.00008  -0.02634  -0.06357  -0.09029   2.46863
   D38       -0.40322  -0.00017  -0.04321  -0.09095  -0.13448  -0.53771
   D39       -2.32959  -0.00007  -0.03782  -0.07275  -0.11077  -2.44036
   D40       -1.13448  -0.00003   0.00240   0.00560   0.00802  -1.12647
   D41        0.92854  -0.00006   0.00257   0.01359   0.01616   0.94471
   D42        3.05625  -0.00001   0.00341   0.00090   0.00433   3.06059
   D43        3.10485  -0.00006   0.00142   0.01942   0.02086   3.12571
   D44       -1.11531  -0.00009   0.00159   0.02741   0.02901  -1.08630
   D45        1.01240  -0.00004   0.00243   0.01472   0.01718   1.02958
   D46        0.94652   0.00013   0.00111   0.02144   0.02251   0.96904
   D47        3.00955   0.00010   0.00128   0.02942   0.03066   3.04021
   D48       -1.14593   0.00015   0.00212   0.01673   0.01883  -1.12710
   D49        1.80808   0.00018  -0.00409   0.13970   0.13560   1.94367
   D50       -1.29521   0.00022  -0.00176   0.12988   0.12809  -1.16712
   D51       -2.39023   0.00006  -0.00292   0.12658   0.12371  -2.26652
   D52        0.78967   0.00010  -0.00059   0.11675   0.11620   0.90586
   D53       -0.19753  -0.00022  -0.00157   0.11724   0.11567  -0.08187
   D54        2.98237  -0.00018   0.00076   0.10742   0.10815   3.09052
   D55        2.63864   0.00003   0.01686  -0.17500  -0.15818   2.48047
   D56        0.61898   0.00012   0.01734  -0.16990  -0.15252   0.46647
   D57       -1.62268  -0.00010   0.02093  -0.25067  -0.22985  -1.85253
   D58        0.54054   0.00021   0.01736  -0.18136  -0.16401   0.37653
   D59       -1.47912   0.00029   0.01784  -0.17626  -0.15835  -1.63747
   D60        2.56240   0.00008   0.02143  -0.25702  -0.23569   2.32671
   D61       -1.66642   0.00020   0.01478  -0.16200  -0.14717  -1.81359
   D62        2.59711   0.00029   0.01526  -0.15690  -0.14151   2.45559
   D63        0.35544   0.00008   0.01885  -0.23767  -0.21885   0.13659
   D64       -0.03790   0.00007   0.00044   0.02774   0.02817  -0.00973
   D65        3.14069   0.00011   0.00271   0.01799   0.02072  -3.12178
   D66        1.44187   0.00048  -0.04097   0.35772   0.31732   1.75919
   D67       -2.19487   0.00036  -0.01997   0.24626   0.22657  -1.96829
   D68       -2.74858   0.00016  -0.03737   0.30623   0.26921  -2.47937
   D69       -0.10214   0.00003  -0.01637   0.19477   0.17847   0.07633
   D70       -0.77215   0.00007  -0.03813   0.28845   0.24982  -0.52233
   D71        1.87429  -0.00005  -0.01713   0.17698   0.15908   2.03337
         Item               Value     Threshold  Converged?
 Maximum Force            0.000823     0.000450     NO 
 RMS     Force            0.000223     0.000300     YES
 Maximum Displacement     1.046931     0.001800     NO 
 RMS     Displacement     0.287028     0.001200     NO 
 Predicted change in Energy=-1.088912D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:23:59 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.437375    2.045332   -1.023364
      2          6           0       -2.190091    1.639396   -0.244673
      3          1           0       -3.851002    1.209783   -1.580595
      4          1           0       -3.174209    2.832187   -1.720967
      5          1           0       -4.209376    2.448442   -0.376174
      6          6           0       -2.412631    0.511743    0.743457
      7          8           0       -1.607698   -0.397576    0.858761
      8          8           0       -3.452821    0.522830    1.526215
      9          1           0       -4.055553    1.251766    1.363544
     10          7           0       -1.065402    1.248678   -1.108181
     11          1           0       -1.857932    2.479313    0.363178
     12          1           0       -1.415421    0.856891   -1.973509
     13          1           0       -0.544949    2.071580   -1.376658
     14          1           0        3.077017    1.560040   -0.827494
     15          6           0        2.935658    0.564979   -0.420688
     16          1           0        4.524940   -0.337153   -1.536228
     17          1           0        5.063046    0.341982   -0.019768
     18          6           0        4.252684   -0.198736   -0.495999
     19          1           0        2.102384   -1.076523   -1.302584
     20          8           0        1.349010    0.520407    1.383496
     21          6           0        2.468428    0.783585    1.006576
     22          7           0        1.865203   -0.100350   -1.183592
     23          1           0        1.819094    0.285537   -2.115446
     24          8           0        3.321520    1.316121    1.852916
     25          1           0        4.160646   -1.170673   -0.020721
     26          1           0        4.177920    1.507125    1.464118
     27         29           0        0.049160   -0.309793   -0.260214
     28         17           0        0.312472   -2.596693   -0.193407
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525406   0.000000
     3  H    1.086156   2.174369   0.000000
     4  H    1.083995   2.137916   1.763504   0.000000
     5  H    1.085052   2.179303   1.764465   1.739914   0.000000
     6  C    2.554144   1.515759   2.820884   3.469559   2.869262
     7  O    3.585793   2.388724   3.683269   4.420444   4.048903
     8  O    2.969613   2.444841   3.206667   3.994364   2.810594
     9  H    2.590216   2.493304   2.951534   3.576129   2.117147
    10  N    2.503619   1.470793   2.825642   2.707411   3.443812
    11  H    2.146038   1.088702   3.059785   2.490134   2.465133
    12  H    2.530507   2.049707   2.492182   2.656860   3.590362
    13  H    2.914041   2.043200   3.422612   2.758637   3.817201
    14  H    6.535379   5.299849   6.977628   6.441621   7.354215
    15  C    6.570404   5.240100   6.915194   6.645407   7.389244
    16  H    8.326928   7.118040   8.517710   8.328009   9.240863
    17  H    8.727300   7.371693   9.091178   8.771976   9.515357
    18  C    8.028136   6.704568   8.296385   8.114541   8.867264
    19  H    6.364972   5.188519   6.383361   6.579931   7.288479
    20  O    5.570265   4.053184   6.025047   5.953278   6.140799
    21  C    6.371120   4.898962   6.841805   6.593604   7.019745
    22  N    5.722496   4.511507   5.877845   5.855272   6.636925
    23  H    5.649778   4.626693   5.769774   5.619085   6.636692
    24  O    7.381558   5.906118   7.952696   7.567403   7.935073
    25  H    8.311312   6.948273   8.502134   8.527240   9.125876
    26  H    8.029318   6.594620   8.591989   8.121229   8.638257
    27  Cu   4.276089   2.968808   4.389052   4.732435   5.075080
    28  Cl   6.024830   4.920355   5.809308   6.630468   6.777455
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219866   0.000000
     8  O    1.301855   2.167284   0.000000
     9  H    1.905605   2.994516   0.959737   0.000000
    10  N    2.405548   2.621659   3.628589   3.879488   0.000000
    11  H    2.079334   2.929967   2.779235   2.708715   2.075443
    12  H    2.914697   3.103613   4.063331   4.273422   1.012325
    13  H    3.227417   3.496180   4.391016   4.528260   1.010010
    14  H    5.805433   5.349979   7.018157   7.467880   4.163576
    15  C    5.473780   4.817218   6.678687   7.247909   4.116864
    16  H    7.351699   6.583986   8.588527   9.195553   5.826664
    17  H    7.516454   6.768870   8.656949   9.267692   6.290041
    18  C    6.816704   6.018222   7.999050   8.636472   5.545432
    19  H    5.205212   4.347079   6.435863   7.102771   3.934364
    20  O    3.815713   3.140090   4.803952   5.453859   3.545168
    21  C    4.895699   4.246387   5.949723   6.550492   4.144450
    22  N    4.731601   4.039876   6.001065   6.585702   3.227074
    23  H    5.111947   4.588623   6.411793   6.895538   3.203521
    24  O    5.895626   5.312466   6.828450   7.393566   5.293177
    25  H    6.828064   5.885997   7.951468   8.676999   5.860666
    26  H    6.704141   6.121088   7.694212   8.238045   5.846019
    27  Cu   2.782570   2.001248   4.018514   4.682277   2.095262
    28  Cl   4.238664   3.103260   5.183237   6.026140   4.185955
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.878919   0.000000
    13  H    2.217477   1.609168   0.000000
    14  H    5.159117   4.689325   3.698904   0.000000
    15  C    5.220884   4.629077   3.911310   1.084260   0.000000
    16  H    7.230580   6.074936   5.615268   2.489604   2.141049
    17  H    7.253604   6.786219   6.023477   2.465846   2.176292
    18  C    6.726794   5.951873   5.380258   2.141349   1.524300
    19  H    5.576992   4.069789   4.113929   2.850804   2.041229
    20  O    3.893949   4.361740   3.689399   2.992544   2.403023
    21  C    4.691146   4.895974   4.052058   2.082564   1.517621
    22  N    4.786324   3.507531   3.250136   2.086191   1.473281
    23  H    4.947399   3.287656   3.053598   2.205799   2.048660
    24  O    5.513534   6.106638   5.094158   2.702569   2.425362
    25  H    7.049330   6.246352   5.873107   3.046625   2.161725
    26  H    6.211983   6.597389   5.540226   2.542887   2.446088
    27  Cu   3.435801   2.538016   2.696358   3.603609   3.020405
    28  Cl   5.548538   4.252249   4.891628   5.032216   4.114478
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.746549   0.000000
    18  C    1.084140   1.084370   0.000000
    19  H    2.543627   3.524669   2.458634   0.000000
    20  O    4.398492   3.974299   3.532845   3.214465   0.000000
    21  C    3.457043   2.824967   2.531058   2.987676   1.210136
    22  N    2.693441   3.431668   2.486469   1.011597   2.691048
    23  H    2.836342   3.862419   2.963020   1.611275   3.538183
    24  O    3.958262   2.736569   2.946059   4.143455   2.178144
    25  H    1.767548   1.761378   1.085827   2.426618   3.568876
    26  H    3.538907   2.083969   2.599541   4.317143   2.997139
    27  Cu   4.654199   5.061786   4.211596   2.426961   2.254024
    28  Cl   4.965237   5.588731   4.622448   2.597109   3.643809
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.437633   0.000000
    23  H    3.227493   1.009647   0.000000
    24  O    1.314402   3.653441   4.366611   0.000000
    25  H    2.781738   2.786919   3.462843   3.224716   0.000000
    26  H    1.911862   3.865618   4.457535   0.959723   3.061968
    27  Cu   2.941614   2.048049   2.632294   4.221049   4.207468
    28  Cl   4.185019   3.102124   3.777750   5.343399   4.107529
                   26         27         28
    26  H    0.000000
    27  Cu   4.829200   0.000000
    28  Cl   5.876257   2.302978   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.20D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.878994   -1.149677    1.231841
      2          6           0       -2.574323   -1.075600    0.444943
      3          1           0       -4.165304   -0.178334    1.624594
      4          1           0       -3.749428   -1.835551    2.061199
      5          1           0       -4.695934   -1.537247    0.632059
      6          6           0       -2.607418   -0.113905   -0.726199
      7          8           0       -1.670138    0.630656   -0.961167
      8          8           0       -3.626965   -0.102763   -1.535659
      9          1           0       -4.337181   -0.693956   -1.276466
     10          7           0       -1.413582   -0.715960    1.273538
     11          1           0       -2.368540   -2.047643   -0.000094
     12          1           0       -1.709539   -0.133334    2.046686
     13          1           0       -1.030074   -1.549277    1.696179
     14          1           0        2.633983   -1.689863    1.209549
     15          6           0        2.653332   -0.769654    0.636435
     16          1           0        4.349007    0.061357    1.645492
     17          1           0        4.794438   -0.941099    0.286409
     18          6           0        4.071602   -0.211091    0.633475
     19          1           0        2.073086    1.105193    1.197579
     20          8           0        1.115285   -0.797567   -1.209683
     21          6           0        2.175733   -1.157324   -0.750931
     22          7           0        1.689258    0.169987    1.234930
     23          1           0        1.572403   -0.038797    2.215818
     24          8           0        2.946659   -1.949333   -1.462302
     25          1           0        4.136950    0.667436   -0.001301
     26          1           0        3.758292   -2.197252   -1.014132
     27         29           0       -0.060877    0.488300    0.219937
     28         17           0        0.553836    2.663826   -0.219290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7731559      0.3210470      0.2856821
 Leave Link  202 at Mon Jul 26 20:23:59 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1556.0904548553 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2225
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    299.280 Ang**2
 GePol: Cavity volume                                =    305.679 Ang**3
 Leave Link  301 at Mon Jul 26 20:23:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.16D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:23:59 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:23:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999616    0.022293    0.016445   -0.000776 Ang=   3.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04619869500    
 Leave Link  401 at Mon Jul 26 20:24:02 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14851875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2219.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.69D-15 for   1752    929.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2219.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-10 for   1668   1664.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    791.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.13D-14 for   1915    316.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    470.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.58D-16 for   1775    133.
 E= -2747.42216841630    
 DIIS: error= 4.88D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42216841630     IErMin= 1 ErrMin= 4.88D-02
 ErrMax= 4.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D+00 BMatP= 2.73D+00
 IDIUse=3 WtCom= 5.12D-01 WtEn= 4.88D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.25D-02 MaxDP=1.28D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.99D-02    CP:  1.52D+00
 E= -2745.99273792272     Delta-E=        1.429430493586 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42216841630     IErMin= 1 ErrMin= 4.88D-02
 ErrMax= 5.78D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D+01 BMatP= 2.73D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D+00 0.165D+00
 Coeff:      0.835D+00 0.165D+00
 Gap=     0.362 Goal=   None    Shift=    0.000
 Gap=     0.423 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=2.08D+01 DE= 1.43D+00 OVMax= 2.84D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.44D-02    CP:  1.10D+00 -1.26D-01
 E= -2747.44877769485     Delta-E=       -1.456039772129 Rises=F Damp=F
 DIIS: error= 2.16D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.44877769485     IErMin= 3 ErrMin= 2.16D-02
 ErrMax= 2.16D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D+00 BMatP= 2.73D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-01 0.205D+00 0.726D+00
 Coeff:      0.688D-01 0.205D+00 0.726D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.60D-02 MaxDP=3.74D+00 DE=-1.46D+00 OVMax= 9.45D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.70D-03    CP:  9.16D-01  8.75D-02  8.54D-02
 E= -2747.57836757808     Delta-E=       -0.129589883232 Rises=F Damp=F
 DIIS: error= 3.05D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57836757808     IErMin= 4 ErrMin= 3.05D-03
 ErrMax= 3.05D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-02 BMatP= 1.30D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-03 0.147D-01 0.131D+00 0.855D+00
 Coeff:     -0.819D-03 0.147D-01 0.131D+00 0.855D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.57D-03 MaxDP=1.62D-01 DE=-1.30D-01 OVMax= 2.31D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  9.08D-01  8.11D-02  6.95D-02  1.01D+00
 E= -2747.58159288863     Delta-E=       -0.003225310556 Rises=F Damp=F
 DIIS: error= 1.23D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58159288863     IErMin= 5 ErrMin= 1.23D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.52D-03 BMatP= 2.72D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02-0.716D-02 0.306D-01 0.365D+00 0.613D+00
 Coeff:     -0.198D-02-0.716D-02 0.306D-01 0.365D+00 0.613D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.00D-04 MaxDP=1.24D-01 DE=-3.23D-03 OVMax= 9.13D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.51D-04    CP:  9.16D-01  7.83D-02  8.54D-02  1.01D+00  8.51D-01
 E= -2747.58310175477     Delta-E=       -0.001508866138 Rises=F Damp=F
 DIIS: error= 4.62D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58310175477     IErMin= 6 ErrMin= 4.62D-04
 ErrMax= 4.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 7.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-03-0.390D-02 0.150D-01 0.405D-01 0.200D+00 0.749D+00
 Coeff:     -0.736D-03-0.390D-02 0.150D-01 0.405D-01 0.200D+00 0.749D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=1.48D-01 DE=-1.51D-03 OVMax= 4.98D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.47D-04    CP:  9.22D-01  6.82D-02  1.18D-01  9.75D-01  7.70D-01
                    CP:  1.20D+00
 E= -2747.58332978336     Delta-E=       -0.000228028586 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58332978336     IErMin= 7 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-04 BMatP= 1.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-04-0.474D-03 0.313D-02-0.751D-01-0.676D-01 0.271D+00
 Coeff-Com:  0.869D+00
 Coeff:      0.310D-04-0.474D-03 0.313D-02-0.751D-01-0.676D-01 0.271D+00
 Coeff:      0.869D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.55D-04 MaxDP=8.30D-02 DE=-2.28D-04 OVMax= 5.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.25D-01  6.30D-02  1.39D-01  9.57D-01  7.18D-01
                    CP:  1.38D+00  1.49D+00
 E= -2747.58340946525     Delta-E=       -0.000079681894 Rises=F Damp=F
 DIIS: error= 8.63D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58340946525     IErMin= 8 ErrMin= 8.63D-05
 ErrMax= 8.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-05 BMatP= 2.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03 0.329D-03-0.117D-02-0.239D-01-0.471D-01-0.765D-01
 Coeff-Com:  0.273D+00 0.875D+00
 Coeff:      0.124D-03 0.329D-03-0.117D-02-0.239D-01-0.471D-01-0.765D-01
 Coeff:      0.273D+00 0.875D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.09D-02 DE=-7.97D-05 OVMax= 3.19D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.76D-05    CP:  9.24D-01  6.20D-02  1.44D-01  9.52D-01  7.08D-01
                    CP:  1.40D+00  1.74D+00  1.54D+00
 E= -2747.58342850603     Delta-E=       -0.000019040777 Rises=F Damp=F
 DIIS: error= 5.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58342850603     IErMin= 9 ErrMin= 5.41D-05
 ErrMax= 5.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-06 BMatP= 2.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.212D-03-0.612D-03 0.272D-02-0.699D-02-0.840D-01
 Coeff-Com: -0.291D-01 0.380D+00 0.737D+00
 Coeff:      0.574D-04 0.212D-03-0.612D-03 0.272D-02-0.699D-02-0.840D-01
 Coeff:     -0.291D-01 0.380D+00 0.737D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.64D-05 MaxDP=1.26D-02 DE=-1.90D-05 OVMax= 1.59D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  9.24D-01  6.18D-02  1.46D-01  9.50D-01  7.03D-01
                    CP:  1.39D+00  1.83D+00  1.84D+00  1.59D+00
 E= -2747.58343616252     Delta-E=       -0.000007656487 Rises=F Damp=F
 DIIS: error= 5.20D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58343616252     IErMin=10 ErrMin= 5.20D-05
 ErrMax= 5.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-06 BMatP= 9.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04-0.578D-04 0.763D-03 0.447D-02 0.109D-01 0.152D-01
 Coeff-Com: -0.704D-01-0.230D+00 0.175D-01 0.125D+01
 Coeff:     -0.186D-04-0.578D-04 0.763D-03 0.447D-02 0.109D-01 0.152D-01
 Coeff:     -0.704D-01-0.230D+00 0.175D-01 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.24D-05 MaxDP=1.24D-02 DE=-7.66D-06 OVMax= 1.91D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  9.24D-01  6.18D-02  1.47D-01  9.48D-01  6.99D-01
                    CP:  1.37D+00  1.91D+00  2.13D+00  2.20D+00  1.95D+00
 E= -2747.58344406299     Delta-E=       -0.000007900475 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58344406299     IErMin=11 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-06 BMatP= 3.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-04-0.102D-03 0.240D-03-0.108D-02 0.294D-02 0.374D-01
 Coeff-Com:  0.163D-01-0.146D+00-0.325D+00-0.926D-01 0.151D+01
 Coeff:     -0.332D-04-0.102D-03 0.240D-03-0.108D-02 0.294D-02 0.374D-01
 Coeff:      0.163D-01-0.146D+00-0.325D+00-0.926D-01 0.151D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.68D-05 MaxDP=9.37D-03 DE=-7.90D-06 OVMax= 2.45D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  9.23D-01  6.21D-02  1.47D-01  9.49D-01  6.99D-01
                    CP:  1.36D+00  1.93D+00  2.32D+00  2.62D+00  3.00D+00
                    CP:  2.27D+00
 E= -2747.58345196912     Delta-E=       -0.000007906133 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58345196912     IErMin=12 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-06 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-05 0.756D-04-0.136D-02-0.564D-02-0.149D-01-0.174D-01
 Coeff-Com:  0.999D-01 0.313D+00-0.376D-01-0.171D+01 0.806D-01 0.230D+01
 Coeff:      0.957D-05 0.756D-04-0.136D-02-0.564D-02-0.149D-01-0.174D-01
 Coeff:      0.999D-01 0.313D+00-0.376D-01-0.171D+01 0.806D-01 0.230D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=2.29D-02 DE=-7.91D-06 OVMax= 5.25D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  9.22D-01  6.28D-02  1.44D-01  9.51D-01  7.05D-01
                    CP:  1.34D+00  1.93D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58346257612     Delta-E=       -0.000010606998 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58346257612     IErMin=13 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.675D-04-0.531D-03-0.903D-03-0.475D-02-0.196D-01
 Coeff-Com:  0.188D-01 0.122D+00 0.136D+00-0.347D+00-0.641D+00 0.509D+00
 Coeff-Com:  0.123D+01
 Coeff:      0.182D-04 0.675D-04-0.531D-03-0.903D-03-0.475D-02-0.196D-01
 Coeff:      0.188D-01 0.122D+00 0.136D+00-0.347D+00-0.641D+00 0.509D+00
 Coeff:      0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.88D-05 MaxDP=1.39D-02 DE=-1.06D-05 OVMax= 2.87D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.51D-05    CP:  9.21D-01  6.32D-02  1.43D-01  9.53D-01  7.09D-01
                    CP:  1.35D+00  1.91D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00
 E= -2747.58346481261     Delta-E=       -0.000002236490 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58346481261     IErMin=14 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-07 BMatP= 3.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.669D-05 0.118D-04 0.129D-03 0.951D-03 0.175D-02-0.365D-02
 Coeff-Com: -0.164D-01-0.316D-01 0.650D-01 0.276D+00-0.288D+00-0.347D+00
 Coeff-Com:  0.539D+00 0.803D+00
 Coeff:      0.669D-05 0.118D-04 0.129D-03 0.951D-03 0.175D-02-0.365D-02
 Coeff:     -0.164D-01-0.316D-01 0.650D-01 0.276D+00-0.288D+00-0.347D+00
 Coeff:      0.539D+00 0.803D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=4.59D-03 DE=-2.24D-06 OVMax= 7.82D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  9.21D-01  6.33D-02  1.42D-01  9.53D-01  7.11D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.83D+00  1.37D+00
 E= -2747.58346500160     Delta-E=       -0.000000188989 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58346500160     IErMin=15 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05-0.987D-05 0.208D-03 0.564D-03 0.177D-02 0.278D-02
 Coeff-Com: -0.112D-01-0.406D-01-0.603D-02 0.193D+00 0.482D-01-0.268D+00
 Coeff-Com: -0.108D+00 0.343D+00 0.845D+00
 Coeff:     -0.109D-05-0.987D-05 0.208D-03 0.564D-03 0.177D-02 0.278D-02
 Coeff:     -0.112D-01-0.406D-01-0.603D-02 0.193D+00 0.482D-01-0.268D+00
 Coeff:     -0.108D+00 0.343D+00 0.845D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.83D-06 MaxDP=1.85D-03 DE=-1.89D-07 OVMax= 2.52D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  9.21D-01  6.33D-02  1.42D-01  9.54D-01  7.12D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.88D+00  1.53D+00  1.51D+00
 E= -2747.58346502549     Delta-E=       -0.000000023887 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58346502549     IErMin=16 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-09 BMatP= 2.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.769D-06-0.292D-05 0.477D-04-0.347D-04 0.173D-03 0.124D-02
 Coeff-Com: -0.733D-03-0.627D-02-0.971D-02 0.145D-01 0.439D-01-0.224D-01
 Coeff-Com: -0.888D-01-0.105D-01 0.199D+00 0.880D+00
 Coeff:     -0.769D-06-0.292D-05 0.477D-04-0.347D-04 0.173D-03 0.124D-02
 Coeff:     -0.733D-03-0.627D-02-0.971D-02 0.145D-01 0.439D-01-0.224D-01
 Coeff:     -0.888D-01-0.105D-01 0.199D+00 0.880D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.64D-04 DE=-2.39D-08 OVMax= 4.77D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.95D-07    CP:  9.21D-01  6.33D-02  1.42D-01  9.54D-01  7.12D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  1.54D+00  1.58D+00
                    CP:  1.25D+00
 E= -2747.58346502975     Delta-E=       -0.000000004264 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58346502975     IErMin=17 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 4.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-06 0.108D-05-0.485D-04-0.140D-03-0.424D-03-0.430D-03
 Coeff-Com:  0.288D-02 0.101D-01-0.794D-03-0.503D-01-0.173D-02 0.698D-01
 Coeff-Com:  0.384D-02-0.101D+00-0.186D+00 0.295D+00 0.959D+00
 Coeff:     -0.250D-06 0.108D-05-0.485D-04-0.140D-03-0.424D-03-0.430D-03
 Coeff:      0.288D-02 0.101D-01-0.794D-03-0.503D-01-0.173D-02 0.698D-01
 Coeff:      0.384D-02-0.101D+00-0.186D+00 0.295D+00 0.959D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.39D-04 DE=-4.26D-09 OVMax= 3.75D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  9.21D-01  6.33D-02  1.42D-01  9.54D-01  7.12D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  1.54D+00  1.60D+00
                    CP:  1.43D+00  1.70D+00
 E= -2747.58346503317     Delta-E=       -0.000000003418 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58346503317     IErMin=18 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-09 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-06 0.999D-06-0.181D-04 0.311D-04-0.252D-04-0.324D-03
 Coeff-Com:  0.134D-03 0.119D-02 0.301D-02-0.145D-02-0.153D-01 0.332D-02
 Coeff-Com:  0.327D-01 0.132D-01-0.643D-01-0.385D+00-0.122D+00 0.153D+01
 Coeff:      0.289D-06 0.999D-06-0.181D-04 0.311D-04-0.252D-04-0.324D-03
 Coeff:      0.134D-03 0.119D-02 0.301D-02-0.145D-02-0.153D-01 0.332D-02
 Coeff:      0.327D-01 0.132D-01-0.643D-01-0.385D+00-0.122D+00 0.153D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.42D-04 DE=-3.42D-09 OVMax= 4.95D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  9.21D-01  6.33D-02  1.42D-01  9.54D-01  7.12D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  1.54D+00  1.57D+00
                    CP:  1.59D+00  2.57D+00  2.29D+00
 E= -2747.58346503691     Delta-E=       -0.000000003743 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58346503691     IErMin=19 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.00D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-06-0.825D-06 0.383D-04 0.811D-04 0.278D-03 0.252D-03
 Coeff-Com: -0.206D-02-0.724D-02 0.266D-04 0.345D-01 0.480D-02-0.487D-01
 Coeff-Com: -0.102D-01 0.701D-01 0.148D+00-0.134D+00-0.662D+00-0.333D+00
 Coeff-Com:  0.194D+01
 Coeff:      0.191D-06-0.825D-06 0.383D-04 0.811D-04 0.278D-03 0.252D-03
 Coeff:     -0.206D-02-0.724D-02 0.266D-04 0.345D-01 0.480D-02-0.487D-01
 Coeff:     -0.102D-01 0.701D-01 0.148D+00-0.134D+00-0.662D+00-0.333D+00
 Coeff:      0.194D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.63D-04 DE=-3.74D-09 OVMax= 6.92D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  9.21D-01  6.33D-02  1.42D-01  9.54D-01  7.12D-01
                    CP:  1.36D+00  1.91D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  1.54D+00  1.53D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2747.58346504061     Delta-E=       -0.000000003699 Rises=F Damp=F
 DIIS: error= 6.93D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504061     IErMin=20 ErrMin= 6.93D-07
 ErrMax= 6.93D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-10 BMatP= 7.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-07-0.868D-06 0.243D-04-0.502D-05 0.843D-04 0.289D-03
 Coeff-Com: -0.577D-03-0.253D-02-0.185D-02 0.933D-02 0.109D-01-0.141D-01
 Coeff-Com: -0.243D-01 0.854D-02 0.809D-01 0.245D+00-0.821D-01-0.126D+01
 Coeff-Com:  0.594D+00 0.144D+01
 Coeff:     -0.850D-07-0.868D-06 0.243D-04-0.502D-05 0.843D-04 0.289D-03
 Coeff:     -0.577D-03-0.253D-02-0.185D-02 0.933D-02 0.109D-01-0.141D-01
 Coeff:     -0.243D-01 0.854D-02 0.809D-01 0.245D+00-0.821D-01-0.126D+01
 Coeff:      0.594D+00 0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.23D-04 DE=-3.70D-09 OVMax= 6.70D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58346504216     Delta-E=       -0.000000001548 Rises=F Damp=F
 DIIS: error= 2.38D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504216     IErMin=20 ErrMin= 2.38D-07
 ErrMax= 2.38D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-11 BMatP= 3.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.760D-07-0.659D-05-0.265D-04-0.659D-04 0.294D-05 0.567D-03
 Coeff-Com:  0.178D-02-0.337D-03-0.884D-02 0.432D-03 0.125D-01-0.184D-02
 Coeff-Com: -0.214D-01-0.297D-01 0.107D+00 0.208D+00-0.227D+00-0.483D+00
 Coeff-Com:  0.348D+00 0.109D+01
 Coeff:     -0.760D-07-0.659D-05-0.265D-04-0.659D-04 0.294D-05 0.567D-03
 Coeff:      0.178D-02-0.337D-03-0.884D-02 0.432D-03 0.125D-01-0.184D-02
 Coeff:     -0.214D-01-0.297D-01 0.107D+00 0.208D+00-0.227D+00-0.483D+00
 Coeff:      0.348D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.48D-07 MaxDP=6.14D-05 DE=-1.55D-09 OVMax= 2.73D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  1.00D+00
 E= -2747.58346504243     Delta-E=       -0.000000000268 Rises=F Damp=F
 DIIS: error= 7.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504243     IErMin=20 ErrMin= 7.15D-08
 ErrMax= 7.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-11 BMatP= 7.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-05-0.398D-05-0.264D-04-0.340D-04 0.247D-03 0.827D-03
 Coeff-Com:  0.178D-03-0.376D-02-0.170D-02 0.562D-02 0.379D-02-0.761D-02
 Coeff-Com: -0.228D-01-0.173D-01 0.796D-01 0.191D+00-0.277D+00-0.203D+00
 Coeff-Com:  0.370D+00 0.883D+00
 Coeff:     -0.646D-05-0.398D-05-0.264D-04-0.340D-04 0.247D-03 0.827D-03
 Coeff:      0.178D-03-0.376D-02-0.170D-02 0.562D-02 0.379D-02-0.761D-02
 Coeff:     -0.228D-01-0.173D-01 0.796D-01 0.191D+00-0.277D+00-0.203D+00
 Coeff:      0.370D+00 0.883D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=2.07D-05 DE=-2.68D-10 OVMax= 7.06D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  1.19D+00
 E= -2747.58346504250     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504250     IErMin=20 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-12 BMatP= 1.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-05 0.867D-05-0.618D-05-0.853D-04-0.278D-03 0.687D-04
 Coeff-Com:  0.137D-02-0.362D-03-0.186D-02 0.126D-02 0.383D-02 0.253D-02
 Coeff-Com: -0.338D-01-0.392D-01 0.112D+00 0.695D-01-0.146D+00-0.233D+00
 Coeff-Com:  0.179D+00 0.109D+01
 Coeff:      0.481D-05 0.867D-05-0.618D-05-0.853D-04-0.278D-03 0.687D-04
 Coeff:      0.137D-02-0.362D-03-0.186D-02 0.126D-02 0.383D-02 0.253D-02
 Coeff:     -0.338D-01-0.392D-01 0.112D+00 0.695D-01-0.146D+00-0.233D+00
 Coeff:      0.179D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=1.44D-05 DE=-7.19D-11 OVMax= 2.40D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  1.00D+00  1.26D+00  1.49D+00
 E= -2747.58346504250     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504250     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-13 BMatP= 4.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05-0.932D-05-0.102D-04 0.348D-04 0.791D-05-0.766D-04
 Coeff-Com:  0.189D-04 0.422D-04-0.136D-03 0.328D-03 0.845D-03 0.221D-02
 Coeff-Com: -0.787D-02-0.225D-01 0.377D-01 0.304D-01-0.723D-01-0.182D+00
 Coeff-Com:  0.303D-01 0.118D+01
 Coeff:     -0.119D-05-0.932D-05-0.102D-04 0.348D-04 0.791D-05-0.766D-04
 Coeff:      0.189D-04 0.422D-04-0.136D-03 0.328D-03 0.845D-03 0.221D-02
 Coeff:     -0.787D-02-0.225D-01 0.377D-01 0.304D-01-0.723D-01-0.182D+00
 Coeff:      0.303D-01 0.118D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=6.70D-06 DE=-1.82D-12 OVMax= 1.10D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.00D+00  1.31D+00  1.37D+00  1.37D+00
 E= -2747.58346504255     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 6.26D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58346504255     IErMin=20 ErrMin= 6.26D-09
 ErrMax= 6.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-13 BMatP= 9.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-05 0.457D-05 0.577D-04 0.273D-04-0.218D-03-0.189D-04
 Coeff-Com:  0.305D-03-0.150D-03-0.657D-03-0.554D-03 0.659D-02 0.817D-02
 Coeff-Com: -0.255D-01-0.131D-01 0.369D-01 0.471D-01-0.712D-01-0.275D+00
 Coeff-Com:  0.213D+00 0.107D+01
 Coeff:     -0.377D-05 0.457D-05 0.577D-04 0.273D-04-0.218D-03-0.189D-04
 Coeff:      0.305D-03-0.150D-03-0.657D-03-0.554D-03 0.659D-02 0.817D-02
 Coeff:     -0.255D-01-0.131D-01 0.369D-01 0.471D-01-0.712D-01-0.275D+00
 Coeff:      0.213D+00 0.107D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.13D-06 DE=-4.91D-11 OVMax= 4.86D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  1.31D+00  1.33D+00  1.39D+00  9.69D-01
 E= -2747.58346504248     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 2.41D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58346504255     IErMin=20 ErrMin= 2.41D-09
 ErrMax= 2.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-14 BMatP= 2.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-05 0.249D-04 0.469D-05-0.131D-03 0.247D-04 0.175D-03
 Coeff-Com: -0.971D-04-0.398D-03-0.354D-03 0.243D-02 0.489D-02-0.658D-02
 Coeff-Com: -0.115D-01 0.949D-02 0.288D-01 0.283D-02-0.102D+00-0.108D+00
 Coeff-Com:  0.350D+00 0.830D+00
 Coeff:      0.710D-05 0.249D-04 0.469D-05-0.131D-03 0.247D-04 0.175D-03
 Coeff:     -0.971D-04-0.398D-03-0.354D-03 0.243D-02 0.489D-02-0.658D-02
 Coeff:     -0.115D-01 0.949D-02 0.288D-01 0.283D-02-0.102D+00-0.108D+00
 Coeff:      0.350D+00 0.830D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.61D-09 MaxDP=1.15D-06 DE= 7.19D-11 OVMax= 1.19D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.00D+00  1.31D+00  1.29D+00  1.34D+00  9.28D-01
                    CP:  1.29D+00
 E= -2747.58346504250     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58346504255     IErMin=20 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-14 BMatP= 4.71D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.549D-05 0.456D-05 0.286D-04-0.842D-05-0.445D-04 0.231D-04
 Coeff-Com:  0.801D-04 0.920D-04-0.951D-03-0.603D-03 0.377D-02-0.304D-03
 Coeff-Com: -0.490D-02-0.174D-02 0.145D-01 0.267D-01-0.699D-01-0.116D+00
 Coeff-Com:  0.207D+00 0.942D+00
 Coeff:     -0.549D-05 0.456D-05 0.286D-04-0.842D-05-0.445D-04 0.231D-04
 Coeff:      0.801D-04 0.920D-04-0.951D-03-0.603D-03 0.377D-02-0.304D-03
 Coeff:     -0.490D-02-0.174D-02 0.145D-01 0.267D-01-0.699D-01-0.116D+00
 Coeff:      0.207D+00 0.942D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.63D-09 MaxDP=9.30D-07 DE=-1.55D-11 OVMax= 4.29D-08

 Error on total polarization charges =  0.01464
 SCF Done:  E(UBHandHLYP) =  -2747.58346504     A.U. after   27 cycles
            NFock= 27  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739132207443D+03 PE=-9.619416657916D+03 EE= 2.576610530575D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:27:59 2021, MaxMem=  4294967296 cpu:      3768.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.97458294D+02


 **** Warning!!: The largest beta MO coefficient is  0.97694192D+02

 Leave Link  801 at Mon Jul 26 20:27:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:28:00 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:28:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:32:19 2021, MaxMem=  4294967296 cpu:      4142.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.19D+00 5.77D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 1.67D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-03 6.17D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-05 6.66D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 4.42D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-09 5.56D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-11 4.75D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.39D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-15 2.63D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D-15 2.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:49:11 2021, MaxMem=  4294967296 cpu:     16185.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 20:49:20 2021, MaxMem=  4294967296 cpu:       143.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:49:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:52:50 2021, MaxMem=  4294967296 cpu:      3357.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.80272191D-01-5.48265904D+00 4.48236385D+00
 Polarizability= 1.75983839D+02 4.83974361D+00 1.52925178D+02
                 4.60585259D+00-3.90459291D+00 1.39564753D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000227241   -0.000352745   -0.000234345
      2        6           0.000337071    0.000410708    0.000205283
      3        1           0.000545833   -0.000199125    0.000407187
      4        1           0.000289176    0.000101508   -0.000165862
      5        1          -0.000164410   -0.000115305    0.000634246
      6        6           0.000148042    0.001153289   -0.000350203
      7        8           0.000230616    0.000758812    0.000592558
      8        8          -0.000185637   -0.000495908   -0.000879419
      9        1           0.000173449    0.000135558    0.000118024
     10        7           0.000703261   -0.001095201   -0.000480369
     11        1          -0.000171886    0.000073678   -0.000131642
     12        1          -0.000636961    0.000278797   -0.000096497
     13        1           0.001469499   -0.001151029    0.001239165
     14        1          -0.000516705    0.001731749   -0.002028755
     15        6          -0.002340147    0.000830545    0.000720384
     16        1           0.000152739   -0.000083019   -0.000014442
     17        1           0.000644209   -0.000171621   -0.000285219
     18        6          -0.000044215   -0.000665761    0.000038596
     19        1           0.000084235   -0.000369276   -0.000764448
     20        8          -0.000742315   -0.000688719   -0.001275509
     21        6          -0.001235941    0.000541111    0.000564931
     22        7           0.000366898   -0.001275993    0.000254528
     23        1          -0.000527218    0.001185823    0.000348519
     24        8           0.000247807   -0.000013940   -0.000239509
     25        1           0.000652724   -0.000512946   -0.000410403
     26        1          -0.000616049    0.000163397    0.001074518
     27       29           0.000971938   -0.000275690    0.001051454
     28       17          -0.000063255    0.000101304    0.000107229
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002340147 RMS     0.000703692
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 20:52:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009089081 RMS     0.001510298
 Search for a local minimum.
 Step number  11 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15103D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.55D-03 DEPred=-1.09D-03 R=-1.42D+00
 Trust test=-1.42D+00 RLast= 1.04D+00 DXMaxT set to 1.20D+00
 ITU= -1  1  0  0  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.79459.
 Iteration  1 RMS(Cart)=  0.21271471 RMS(Int)=  0.01124559
 Iteration  2 RMS(Cart)=  0.02876044 RMS(Int)=  0.00017272
 Iteration  3 RMS(Cart)=  0.00031586 RMS(Int)=  0.00007573
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00007573
 ITry= 1 IFail=0 DXMaxC= 8.38D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88260  -0.00121  -0.00216   0.00000  -0.00216   2.88044
    R2        2.05254  -0.00028  -0.00011   0.00000  -0.00011   2.05243
    R3        2.04845   0.00027   0.00033   0.00000   0.00033   2.04878
    R4        2.05045   0.00045   0.00065   0.00000   0.00065   2.05110
    R5        2.86437  -0.00078   0.00079   0.00000   0.00078   2.86515
    R6        2.77940  -0.00078  -0.00089   0.00000  -0.00080   2.77859
    R7        2.05735  -0.00006  -0.00092   0.00000  -0.00092   2.05643
    R8        2.30521   0.00037   0.00044   0.00000   0.00036   2.30557
    R9        2.46015  -0.00046  -0.00102   0.00000  -0.00102   2.45913
   R10        3.78181  -0.00012   0.02165   0.00000   0.02158   3.80339
   R11        1.81364  -0.00002  -0.00004   0.00000  -0.00004   1.81360
   R12        1.91302   0.00019   0.00101   0.00000   0.00101   1.91403
   R13        1.90864  -0.00050  -0.00047   0.00000  -0.00047   1.90818
   R14        3.95947  -0.00295  -0.02325   0.00000  -0.02320   3.93627
   R15        2.04895   0.00227   0.00606   0.00000   0.00606   2.05501
   R16        2.88051   0.00198   0.00158   0.00000   0.00158   2.88209
   R17        2.86789   0.00088   0.00461   0.00000   0.00461   2.87250
   R18        2.78410  -0.00325  -0.00349   0.00000  -0.00349   2.78060
   R19        2.04873   0.00006   0.00023   0.00000   0.00023   2.04896
   R20        2.04916   0.00026   0.00155   0.00000   0.00155   2.05071
   R21        2.05192   0.00024   0.00006   0.00000   0.00006   2.05198
   R22        1.91164   0.00047   0.00031   0.00000   0.00031   1.91195
   R23        2.28683   0.00045   0.00044   0.00000   0.00044   2.28726
   R24        2.48386   0.00035  -0.00230   0.00000  -0.00230   2.48156
   R25        1.90796   0.00016   0.00042   0.00000   0.00042   1.90837
   R26        3.87025  -0.00254  -0.00974   0.00000  -0.00974   3.86051
   R27        1.81361  -0.00097  -0.00124   0.00000  -0.00124   1.81238
   R28        4.35200  -0.00011  -0.03551   0.00000  -0.03551   4.31649
    A1        1.94826  -0.00082  -0.00238   0.00000  -0.00238   1.94588
    A2        1.89988  -0.00005  -0.00092   0.00000  -0.00092   1.89897
    A3        1.95643  -0.00038  -0.00146   0.00000  -0.00146   1.95497
    A4        1.89726   0.00042  -0.00035   0.00000  -0.00035   1.89691
    A5        1.89742   0.00051   0.00300   0.00000   0.00300   1.90043
    A6        1.86179   0.00040   0.00231   0.00000   0.00231   1.86410
    A7        1.99403   0.00006   0.00115   0.00000   0.00107   1.99510
    A8        1.97822  -0.00025  -0.00150   0.00000  -0.00166   1.97657
    A9        1.90623   0.00007   0.00508   0.00000   0.00514   1.91137
   A10        1.87274   0.00000  -0.00705   0.00000  -0.00679   1.86594
   A11        1.82840  -0.00014   0.00220   0.00000   0.00215   1.83055
   A12        1.87490   0.00028   0.00025   0.00000   0.00026   1.87516
   A13        2.11683   0.00013  -0.00217   0.00000  -0.00198   2.11485
   A14        2.09779  -0.00017   0.00176   0.00000   0.00167   2.09947
   A15        2.06774   0.00004   0.00067   0.00000   0.00058   2.06832
   A16        2.04964  -0.00097  -0.01620   0.00000  -0.01601   2.03363
   A17        1.98925  -0.00013   0.00067   0.00000   0.00067   1.98992
   A18        1.91800  -0.00013  -0.00359   0.00000  -0.00369   1.91431
   A19        1.91098   0.00045   0.00023   0.00000   0.00008   1.91106
   A20        1.94632   0.00033  -0.01004   0.00000  -0.00959   1.93672
   A21        1.84032   0.00036   0.00414   0.00000   0.00421   1.84453
   A22        1.81522   0.00036   0.01563   0.00000   0.01549   1.83071
   A23        2.02582  -0.00134  -0.00498   0.00000  -0.00510   2.02072
   A24        1.90564  -0.00093   0.00100   0.00000   0.00101   1.90666
   A25        1.83464   0.00091   0.00085   0.00000   0.00087   1.83552
   A26        1.89113   0.00031  -0.01076   0.00000  -0.01076   1.88038
   A27        1.96562   0.00330   0.01402   0.00000   0.01403   1.97964
   A28        1.95620   0.00153   0.00202   0.00000   0.00201   1.95821
   A29        1.90536  -0.00523  -0.00832   0.00000  -0.00831   1.89704
   A30        1.90535  -0.00019  -0.00142   0.00000  -0.00142   1.90393
   A31        1.95429   0.00071   0.00310   0.00000   0.00310   1.95739
   A32        1.93223   0.00104   0.00570   0.00000   0.00570   1.93793
   A33        1.87275  -0.00045  -0.00600   0.00000  -0.00600   1.86675
   A34        1.90391  -0.00059  -0.00449   0.00000  -0.00449   1.89942
   A35        1.89384  -0.00059   0.00248   0.00000   0.00249   1.89633
   A36        2.14884  -0.00361  -0.00897   0.00000  -0.00897   2.13987
   A37        2.05342   0.00364   0.00984   0.00000   0.00984   2.06326
   A38        2.08052  -0.00003  -0.00104   0.00000  -0.00104   2.07948
   A39        1.90322   0.00296   0.01339   0.00000   0.01337   1.91659
   A40        1.91613   0.00218  -0.00571   0.00000  -0.00548   1.91065
   A41        2.04540  -0.00909  -0.01939   0.00000  -0.01924   2.02616
   A42        1.84519  -0.00097   0.00013   0.00000   0.00004   1.84523
   A43        1.73377   0.00271   0.04666   0.00000   0.04660   1.78037
   A44        1.99842   0.00311  -0.02690   0.00000  -0.02674   1.97168
   A45        1.98116   0.00147   0.00347   0.00000   0.00347   1.98463
   A46        1.38830   0.00048  -0.00312   0.00000  -0.00285   1.38544
   A47        1.60568   0.00025   0.03009   0.00000   0.03008   1.63577
   A48        1.78560  -0.00498  -0.05608   0.00000  -0.05624   1.72936
   A49        2.51695   0.00113   0.07457   0.00000   0.07452   2.59147
   A50        1.58404   0.00371   0.02958   0.00000   0.02953   1.61357
   A51        3.17389  -0.00450  -0.05920   0.00000  -0.05909   3.11480
   A52        3.00634  -0.00059  -0.03512   0.00000  -0.03509   2.97125
    D1       -1.01786   0.00006   0.03914   0.00000   0.03907  -0.97879
    D2        1.13487  -0.00009   0.02925   0.00000   0.02932   1.16418
    D3       -3.05872   0.00015   0.03214   0.00000   0.03215  -3.02658
    D4       -3.11218   0.00008   0.04165   0.00000   0.04157  -3.07061
    D5       -0.95946  -0.00007   0.03176   0.00000   0.03183  -0.92763
    D6        1.13014   0.00017   0.03465   0.00000   0.03466   1.16479
    D7        1.11562  -0.00015   0.04026   0.00000   0.04018   1.15580
    D8       -3.01484  -0.00030   0.03037   0.00000   0.03043  -2.98441
    D9       -0.92525  -0.00006   0.03325   0.00000   0.03326  -0.89199
   D10        2.39681   0.00013   0.03921   0.00000   0.03925   2.43605
   D11       -0.78901   0.00017   0.04717   0.00000   0.04719  -0.74182
   D12        0.18813   0.00041   0.04589   0.00000   0.04600   0.23413
   D13       -2.99768   0.00045   0.05385   0.00000   0.05394  -2.94375
   D14       -1.80116   0.00016   0.04761   0.00000   0.04762  -1.75354
   D15        1.29621   0.00019   0.05557   0.00000   0.05557   1.35177
   D16       -0.51608   0.00038  -0.07502   0.00000  -0.07497  -0.59105
   D17        1.49750   0.00099  -0.07192   0.00000  -0.07194   1.42557
   D18       -2.51954  -0.00017  -0.08610   0.00000  -0.08610  -2.60563
   D19        1.70191   0.00028  -0.07999   0.00000  -0.07998   1.62192
   D20       -2.56770   0.00089  -0.07690   0.00000  -0.07695  -2.64465
   D21       -0.30155  -0.00027  -0.09108   0.00000  -0.09111  -0.39266
   D22       -2.62348   0.00026  -0.08063   0.00000  -0.08056  -2.70403
   D23       -0.60989   0.00087  -0.07753   0.00000  -0.07753  -0.68742
   D24        1.65625  -0.00029  -0.09172   0.00000  -0.09169   1.56457
   D25        0.03680  -0.00057   0.02474   0.00000   0.02482   0.06162
   D26       -3.06131  -0.00060   0.01689   0.00000   0.01699  -3.04432
   D27        0.07199  -0.00021  -0.03557   0.00000  -0.03556   0.03642
   D28       -3.11260  -0.00018  -0.02789   0.00000  -0.02790  -3.14050
   D29       -0.17080   0.00032  -0.06168   0.00000  -0.06173  -0.23253
   D30       -2.70115  -0.00068  -0.13158   0.00000  -0.13151  -2.83266
   D31        0.26410   0.00006   0.08436   0.00000   0.08441   0.34851
   D32       -2.74224   0.00065   0.11948   0.00000   0.11950  -2.62274
   D33        1.63829   0.00067   0.10064   0.00000   0.10064   1.73893
   D34       -1.80199  -0.00015   0.08461   0.00000   0.08461  -1.71738
   D35        1.47486   0.00044   0.11973   0.00000   0.11970   1.59456
   D36       -0.42779   0.00046   0.10088   0.00000   0.10084  -0.32696
   D37        2.46863  -0.00015   0.07174   0.00000   0.07181   2.54044
   D38       -0.53771   0.00044   0.10686   0.00000   0.10690  -0.43081
   D39       -2.44036   0.00046   0.08802   0.00000   0.08804  -2.35232
   D40       -1.12647   0.00062  -0.00637   0.00000  -0.00637  -1.13284
   D41        0.94471   0.00037  -0.01284   0.00000  -0.01284   0.93187
   D42        3.06059   0.00083  -0.00344   0.00000  -0.00345   3.05714
   D43        3.12571  -0.00187  -0.01658   0.00000  -0.01658   3.10913
   D44       -1.08630  -0.00212  -0.02305   0.00000  -0.02305  -1.10935
   D45        1.02958  -0.00167  -0.01365   0.00000  -0.01365   1.01592
   D46        0.96904   0.00136  -0.01789   0.00000  -0.01789   0.95115
   D47        3.04021   0.00111  -0.02436   0.00000  -0.02436   3.01585
   D48       -1.12710   0.00157  -0.01496   0.00000  -0.01496  -1.14206
   D49        1.94367  -0.00086  -0.10775   0.00000  -0.10774   1.83593
   D50       -1.16712  -0.00094  -0.10178   0.00000  -0.10177  -1.26890
   D51       -2.26652   0.00036  -0.09830   0.00000  -0.09830  -2.36483
   D52        0.90586   0.00028  -0.09233   0.00000  -0.09233   0.81353
   D53       -0.08187   0.00077  -0.09191   0.00000  -0.09191  -0.17377
   D54        3.09052   0.00069  -0.08594   0.00000  -0.08593   3.00459
   D55        2.48047   0.00085   0.12568   0.00000   0.12569   2.60616
   D56        0.46647  -0.00085   0.12119   0.00000   0.12118   0.58765
   D57       -1.85253   0.00108   0.18264   0.00000   0.18266  -1.66987
   D58        0.37653   0.00085   0.13032   0.00000   0.13032   0.50685
   D59       -1.63747  -0.00086   0.12583   0.00000   0.12581  -1.51166
   D60        2.32671   0.00108   0.18728   0.00000   0.18729   2.51401
   D61       -1.81359  -0.00062   0.11694   0.00000   0.11693  -1.69666
   D62        2.45559  -0.00232   0.11245   0.00000   0.11242   2.56802
   D63        0.13659  -0.00039   0.17390   0.00000   0.17391   0.31050
   D64       -0.00973   0.00004  -0.02238   0.00000  -0.02238  -0.03211
   D65       -3.12178   0.00003  -0.01646   0.00000  -0.01647  -3.13825
   D66        1.75919  -0.00251  -0.25214   0.00000  -0.25225   1.50694
   D67       -1.96829  -0.00151  -0.18003   0.00000  -0.18007  -2.14836
   D68       -2.47937  -0.00121  -0.21392   0.00000  -0.21399  -2.69335
   D69        0.07633  -0.00022  -0.14181   0.00000  -0.14181  -0.06547
   D70       -0.52233   0.00030  -0.19851   0.00000  -0.19844  -0.72077
   D71        2.03337   0.00130  -0.12640   0.00000  -0.12626   1.90711
         Item               Value     Threshold  Converged?
 Maximum Force            0.009089     0.000450     NO 
 RMS     Force            0.001510     0.000300     NO 
 Maximum Displacement     0.837627     0.001800     NO 
 RMS     Displacement     0.227540     0.001200     NO 
 Predicted change in Energy=-3.203641D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:52:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.202660    2.220436   -0.948822
      2          6           0       -2.025692    1.588535   -0.214770
      3          1           0       -3.758764    1.482047   -1.519031
      4          1           0       -2.825261    2.973869   -1.630972
      5          1           0       -3.882572    2.724596   -0.269390
      6          6           0       -2.405240    0.444869    0.705418
      7          8           0       -1.717197   -0.559829    0.781036
      8          8           0       -3.458144    0.535144    1.464803
      9          1           0       -3.952054    1.350293    1.352376
     10          7           0       -0.982275    1.082099   -1.118534
     11          1           0       -1.563048    2.328554    0.435265
     12          1           0       -1.407604    0.732564   -1.968714
     13          1           0       -0.385676    1.844631   -1.405303
     14          1           0        2.686932    1.547902   -0.891481
     15          6           0        2.761450    0.559831   -0.443434
     16          1           0        4.461372   -0.060898   -1.587177
     17          1           0        4.906732    0.785235   -0.129336
     18          6           0        4.202514    0.070376   -0.542483
     19          1           0        2.180409   -1.272320   -1.153075
     20          8           0        1.194458    0.350956    1.361912
     21          6           0        2.279646    0.734690    0.987605
     22          7           0        1.823712   -0.325524   -1.151888
     23          1           0        1.770468   -0.051916   -2.122524
     24          8           0        3.062260    1.364065    1.833687
     25          1           0        4.328294   -0.877799   -0.028445
     26          1           0        3.900515    1.635537    1.454946
     27         29           0       -0.012567   -0.564239   -0.289034
     28         17           0        0.224711   -2.833483   -0.180630
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524265   0.000000
     3  H    1.086097   2.171630   0.000000
     4  H    1.084168   2.136373   1.763374   0.000000
     5  H    1.085396   2.177526   1.766595   1.741823   0.000000
     6  C    2.554413   1.516171   2.802845   3.468570   2.886159
     7  O    3.595675   2.387942   3.691553   4.419571   4.071816
     8  O    2.954838   2.445919   3.144879   3.991459   2.825113
     9  H    2.571818   2.494710   2.880920   3.578551   2.126890
    10  N    2.500944   1.470369   2.833592   2.690350   3.439558
    11  H    2.148421   1.088216   3.058924   2.505783   2.456334
    12  H    2.544832   2.047203   2.508365   2.673438   3.602965
    13  H    2.878369   2.042696   3.394425   2.697717   3.780597
    14  H    5.928144   4.761136   6.476508   5.741472   6.702983
    15  C    6.211573   4.901760   6.672375   6.200739   6.989959
    16  H    8.021806   6.832725   8.363968   7.893462   8.894770
    17  H    8.276086   6.979333   8.803841   8.174885   9.001811
    18  C    7.721688   6.418937   8.144225   7.681451   8.513992
    19  H    6.420163   5.172639   6.556999   6.581431   7.315461
    20  O    5.307457   3.793006   5.840686   5.656427   5.837083
    21  C    6.001072   4.550900   6.580589   6.158810   6.596414
    22  N    5.638046   4.399969   5.879298   5.720880   6.530215
    23  H    5.592242   4.554277   5.769719   5.524285   6.565058
    24  O    6.908325   5.489427   7.601381   7.018421   7.382727
    25  H    8.195207   6.818406   8.555187   8.281110   8.969594
    26  H    7.521656   6.157117   8.217825   7.519979   8.045857
    27  Cu   4.285607   2.948326   4.442316   4.714897   5.078755
    28  Cl   6.154599   4.961827   6.023553   6.717973   6.911576
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220057   0.000000
     8  O    1.301316   2.167349   0.000000
     9  H    1.905514   2.994926   0.959717   0.000000
    10  N    2.399519   2.616180   3.619767   3.872584   0.000000
    11  H    2.080995   2.913087   2.804935   2.739606   2.074907
    12  H    2.868628   3.054055   4.004090   4.229121   1.012861
    13  H    3.239308   3.512044   4.403672   4.535220   1.009764
    14  H    5.449494   5.161027   6.658808   7.010712   3.705619
    15  C    5.294126   4.776112   6.505792   6.994348   3.839792
    16  H    7.256869   6.635667   8.508148   9.023202   5.582057
    17  H    7.367333   6.820147   8.519095   8.999603   5.978883
    18  C    6.734977   6.098511   7.932899   8.469100   5.313893
    19  H    5.237453   4.409054   6.474063   7.124780   3.942975
    20  O    3.660278   3.105589   4.657383   5.242648   3.380140
    21  C    4.702317   4.206329   5.761056   6.272648   3.898287
    22  N    4.682641   4.040932   5.956998   6.514536   3.139439
    23  H    5.067602   4.566448   6.368041   6.840204   3.141908
    24  O    5.657868   5.258579   6.583225   7.030822   5.015314
    25  H    6.901339   6.107727   8.053249   8.685346   5.764689
    26  H    6.460807   6.068976   7.440486   7.858418   5.547137
    27  Cu   2.780668   2.012667   4.019526   4.677523   2.082986
    28  Cl   4.295267   3.140909   5.255332   6.107329   4.203363
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889717   0.000000
    13  H    2.237873   1.611975   0.000000
    14  H    4.520178   4.311663   3.129374   0.000000
    15  C    4.754133   4.442671   3.532748   1.087467   0.000000
    16  H    6.789211   5.934646   5.211333   2.494167   2.140838
    17  H    6.675228   6.577000   5.546170   2.467800   2.179839
    18  C    6.268737   5.826324   4.994389   2.145197   1.525136
    19  H    5.431629   4.190305   4.045219   2.877265   2.048897
    20  O    3.517586   4.243751   3.519285   2.956000   2.399659
    21  C    4.196639   4.726059   3.749923   2.087621   1.520061
    22  N    4.586211   3.496878   3.107280   2.079107   1.471432
    23  H    4.829209   3.277073   2.959773   2.216933   2.043434
    24  O    4.927402   5.902265   4.755025   2.757029   2.433631
    25  H    6.723365   6.265655   5.615058   3.053347   2.166563
    26  H    5.600941   6.380669   5.157148   2.643139   2.461393
    27  Cu   3.361079   2.539518   2.681030   3.480142   2.997090
    28  Cl   5.497458   4.310266   4.874131   5.075863   4.244843
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743441   0.000000
    18  C    1.084263   1.085190   0.000000
    19  H    2.618928   3.565728   2.502911   0.000000
    20  O    4.420348   4.024102   3.571252   3.151553   0.000000
    21  C    3.467332   2.855117   2.545566   2.936061   1.210367
    22  N    2.686401   3.432843   2.487329   1.011760   2.678204
    23  H    2.743654   3.809170   2.902814   1.611605   3.554629
    24  O    3.961104   2.755101   2.935982   4.080311   2.176613
    25  H    1.764846   1.763647   1.085860   2.456390   3.641958
    26  H    3.528026   2.060445   2.555514   4.268041   2.996923
    27  Cu   4.685580   5.103537   4.270115   2.461116   2.240562
    28  Cl   5.254988   5.917692   4.938244   2.684704   3.668855
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.430918   0.000000
    23  H    3.248217   1.009867   0.000000
    24  O    1.313184   3.647241   4.396059   0.000000
    25  H    2.798113   2.800011   3.407304   3.177473   0.000000
    26  H    1.912368   3.867099   4.492537   0.959069   2.949627
    27  Cu   2.927673   2.042896   2.608329   4.204624   4.359966
    28  Cl   4.280116   3.128899   3.727927   5.452391   4.548324
                   26         27         28
    26  H    0.000000
    27  Cu   4.815880   0.000000
    28  Cl   6.013218   2.284189   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.23D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.624929   -1.510342    1.206707
      2          6           0       -2.368407   -1.169860    0.413858
      3          1           0       -4.056883   -0.626361    1.666709
      4          1           0       -3.364939   -2.216288    1.987389
      5          1           0       -4.378423   -1.988838    0.589153
      6          6           0       -2.571432   -0.112869   -0.654002
      7          8           0       -1.736596    0.754890   -0.850427
      8          8           0       -3.629795   -0.139138   -1.410705
      9          1           0       -4.243298   -0.846362   -1.199743
     10          7           0       -1.254203   -0.715576    1.258939
     11          1           0       -2.029479   -2.051561   -0.126460
     12          1           0       -1.615603   -0.195585    2.049437
     13          1           0       -0.781249   -1.516384    1.652188
     14          1           0        2.297373   -1.767270    1.150073
     15          6           0        2.521458   -0.870346    0.577448
     16          1           0        4.303260   -0.373691    1.655271
     17          1           0        4.604229   -1.463204    0.327880
     18          6           0        4.021439   -0.600152    0.633058
     19          1           0        2.234936    1.106885    1.031803
     20          8           0        0.995741   -0.662427   -1.263019
     21          6           0        2.010502   -1.156086   -0.825357
     22          7           0        1.735987    0.234612    1.149475
     23          1           0        1.646393    0.102955    2.146706
     24          8           0        2.681583   -2.004633   -1.569716
     25          1           0        4.289628    0.241097    0.001024
     26          1           0        3.469794   -2.349713   -1.146092
     27         29           0       -0.045947    0.637601    0.235289
     28         17           0        0.539116    2.808766   -0.166292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7093157      0.3448241      0.2911914
 Leave Link  202 at Mon Jul 26 20:52:50 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.7467978961 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.50D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       7.03%
 GePol: Cavity surface area                          =    296.745 Ang**2
 GePol: Cavity volume                                =    305.402 Ang**3
 Leave Link  301 at Mon Jul 26 20:52:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.10D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:52:51 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:52:51 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.002989    0.003572    0.000304 Ang=   0.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999731   -0.019299   -0.012857    0.001051 Ang=  -2.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.05D-01
 Max alpha theta=  6.113 degrees.
 Max  beta theta=  6.123 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Mon Jul 26 20:52:52 2021, MaxMem=  4294967296 cpu:        13.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2189.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1377    386.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2189.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.62D-12 for   1562   1544.
 E= -2747.58490264586    
 DIIS: error= 4.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58490264586     IErMin= 1 ErrMin= 4.35D-03
 ErrMax= 4.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.751 Goal=   None    Shift=    0.000
 Gap=   232.902 Goal=   None    Shift=    0.000
 GapD=  108.751 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.21D-03 MaxDP=1.63D-01              OVMax= 3.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.85D-04    CP:  1.01D+00
 E= -2747.58506573534     Delta-E=       -0.000163089476 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58506573534     IErMin= 2 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 1.44D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-02 0.995D+00
 Coeff:      0.485D-02 0.995D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=3.30D-02 DE=-1.63D-04 OVMax= 1.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  1.01D+00  1.06D+00
 E= -2747.58506184433     Delta-E=        0.000003891008 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58506573534     IErMin= 2 ErrMin= 8.39D-05
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 5.91D-05
 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01
 Coeff-Com: -0.126D-02 0.552D+00 0.449D+00
 Coeff-En:   0.000D+00 0.569D+00 0.431D+00
 Coeff:     -0.617D-03 0.561D+00 0.440D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.84D-05 MaxDP=7.50D-03 DE= 3.89D-06 OVMax= 9.95D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.87D-05    CP:  1.01D+00  1.06D+00  5.90D-01
 E= -2747.58507777141     Delta-E=       -0.000015927078 Rises=F Damp=F
 DIIS: error= 7.66D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58507777141     IErMin= 4 ErrMin= 7.66D-06
 ErrMax= 7.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 5.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-03 0.120D+00 0.106D+00 0.774D+00
 Coeff:     -0.467D-03 0.120D+00 0.106D+00 0.774D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=7.97D-04 DE=-1.59D-05 OVMax= 8.61D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  1.01D+00  1.06D+00  5.73D-01  9.33D-01
 E= -2747.58507786539     Delta-E=       -0.000000093985 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58507786539     IErMin= 5 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.478D-01-0.331D-01 0.376D+00 0.705D+00
 Coeff:      0.198D-04-0.478D-01-0.331D-01 0.376D+00 0.705D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=5.39D-04 DE=-9.40D-08 OVMax= 6.64D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.01D+00  1.06D+00  5.88D-01  1.04D+00  9.61D-01
 E= -2747.58507791925     Delta-E=       -0.000000053864 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58507791925     IErMin= 6 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-04-0.180D-01-0.127D-01 0.543D-01 0.181D+00 0.795D+00
 Coeff:      0.270D-04-0.180D-01-0.127D-01 0.543D-01 0.181D+00 0.795D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.63D-04 DE=-5.39D-08 OVMax= 5.37D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.00D-07    CP:  1.01D+00  1.06D+00  5.91D-01  1.07D+00  9.97D-01
                    CP:  1.26D+00
 E= -2747.58507793258     Delta-E=       -0.000000013330 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58507793258     IErMin= 7 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05 0.106D-01 0.767D-02-0.977D-01-0.169D+00 0.909D-01
 Coeff-Com:  0.116D+01
 Coeff:     -0.138D-05 0.106D-01 0.767D-02-0.977D-01-0.169D+00 0.909D-01
 Coeff:      0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=1.61D-04 DE=-1.33D-08 OVMax= 8.07D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.37D-07    CP:  1.01D+00  1.06D+00  5.89D-01  1.09D+00  1.06D+00
                    CP:  1.73D+00  1.98D+00
 E= -2747.58507794884     Delta-E=       -0.000000016260 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58507794884     IErMin= 8 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 7.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.120D-01 0.842D-02-0.418D-01-0.127D+00-0.468D+00
 Coeff-Com:  0.108D+00 0.151D+01
 Coeff:     -0.168D-04 0.120D-01 0.842D-02-0.418D-01-0.127D+00-0.468D+00
 Coeff:      0.108D+00 0.151D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=2.78D-04 DE=-1.63D-08 OVMax= 1.22D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.01D+00  1.06D+00  5.84D-01  1.10D+00  1.14D+00
                    CP:  2.32D+00  3.00D+00  2.35D+00
 E= -2747.58507796806     Delta-E=       -0.000000019217 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58507796806     IErMin= 9 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 5.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-05-0.557D-02-0.434D-02 0.839D-01 0.116D+00-0.288D+00
 Coeff-Com: -0.117D+01 0.632D+00 0.164D+01
 Coeff:     -0.610D-05-0.557D-02-0.434D-02 0.839D-01 0.116D+00-0.288D+00
 Coeff:     -0.117D+01 0.632D+00 0.164D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=5.29D-04 DE=-1.92D-08 OVMax= 1.86D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.01D+00  1.06D+00  5.76D-01  1.11D+00  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58507798685     Delta-E=       -0.000000018790 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58507798685     IErMin=10 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 3.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-05-0.101D-01-0.744D-02 0.673D-01 0.133D+00 0.128D+00
 Coeff-Com: -0.669D+00-0.552D+00 0.853D+00 0.106D+01
 Coeff:      0.692D-05-0.101D-01-0.744D-02 0.673D-01 0.133D+00 0.128D+00
 Coeff:     -0.669D+00-0.552D+00 0.853D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=4.37D-04 DE=-1.88D-08 OVMax= 1.22D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.01D+00  1.06D+00  5.68D-01  1.12D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2747.58507799181     Delta-E=       -0.000000004954 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58507799181     IErMin=11 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-05-0.344D-02-0.251D-02 0.130D-01 0.359D-01 0.120D+00
 Coeff-Com: -0.630D-01-0.384D+00 0.629D-01 0.467D+00 0.755D+00
 Coeff:      0.426D-05-0.344D-02-0.251D-02 0.130D-01 0.359D-01 0.120D+00
 Coeff:     -0.630D-01-0.384D+00 0.629D-01 0.467D+00 0.755D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.87D-07 MaxDP=1.19D-04 DE=-4.95D-09 OVMax= 2.57D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00  1.06D+00  5.66D-01  1.13D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.27D+00
 E= -2747.58507799219     Delta-E=       -0.000000000380 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58507799219     IErMin=12 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-06 0.162D-02 0.123D-02-0.128D-01-0.235D-01-0.405D-02
 Coeff-Com:  0.148D+00 0.458D-01-0.193D+00-0.153D+00 0.214D+00 0.976D+00
 Coeff:     -0.602D-06 0.162D-02 0.123D-02-0.128D-01-0.235D-01-0.405D-02
 Coeff:      0.148D+00 0.458D-01-0.193D+00-0.153D+00 0.214D+00 0.976D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=9.04D-05 DE=-3.80D-10 OVMax= 6.98D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.01D+00  1.06D+00  5.64D-01  1.13D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.39D+00  1.54D+00
 E= -2747.58507799224     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58507799224     IErMin=13 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 4.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-06 0.729D-03 0.560D-03-0.441D-02-0.912D-02-0.121D-01
 Coeff-Com:  0.400D-01 0.446D-01-0.481D-01-0.803D-01-0.172D-01 0.248D+00
 Coeff-Com:  0.838D+00
 Coeff:     -0.558D-06 0.729D-03 0.560D-03-0.441D-02-0.912D-02-0.121D-01
 Coeff:      0.400D-01 0.446D-01-0.481D-01-0.803D-01-0.172D-01 0.248D+00
 Coeff:      0.838D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.82D-08 MaxDP=1.29D-05 DE=-5.09D-11 OVMax= 2.27D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.64D-08    CP:  1.01D+00  1.06D+00  5.64D-01  1.13D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.42D+00  1.75D+00  1.06D+00
 E= -2747.58507799228     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58507799228     IErMin=14 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.746D-07-0.339D-03-0.243D-03 0.356D-02 0.582D-02-0.687D-02
 Coeff-Com: -0.434D-01 0.960D-02 0.597D-01 0.174D-01-0.116D+00-0.340D+00
 Coeff-Com:  0.417D+00 0.994D+00
 Coeff:     -0.746D-07-0.339D-03-0.243D-03 0.356D-02 0.582D-02-0.687D-02
 Coeff:     -0.434D-01 0.960D-02 0.597D-01 0.174D-01-0.116D+00-0.340D+00
 Coeff:      0.417D+00 0.994D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=2.99D-05 DE=-4.64D-11 OVMax= 2.97D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  1.01D+00  1.06D+00  5.63D-01  1.13D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.45D+00  1.94D+00  1.48D+00  1.89D+00
 E= -2747.58507799229     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 9.79D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58507799229     IErMin=15 ErrMin= 9.79D-08
 ErrMax= 9.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-06-0.114D-02-0.861D-03 0.770D-02 0.152D-01 0.128D-01
 Coeff-Com: -0.798D-01-0.569D-01 0.104D+00 0.116D+00-0.473D-01-0.496D+00
 Coeff-Com: -0.718D+00 0.657D+00 0.149D+01
 Coeff:      0.692D-06-0.114D-02-0.861D-03 0.770D-02 0.152D-01 0.128D-01
 Coeff:     -0.798D-01-0.569D-01 0.104D+00 0.116D+00-0.473D-01-0.496D+00
 Coeff:     -0.718D+00 0.657D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=3.78D-05 DE=-1.18D-11 OVMax= 5.64D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.01D+00  1.06D+00  5.63D-01  1.13D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.48D+00  2.15D+00  1.81D+00  3.00D+00  2.61D+00
 E= -2747.58507799236     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58507799236     IErMin=16 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 8.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-06 0.357D-04 0.230D-05-0.118D-02-0.156D-02 0.842D-02
 Coeff-Com:  0.187D-01-0.174D-01-0.288D-01 0.862D-02 0.762D-01 0.176D+00
 Coeff-Com: -0.633D+00-0.470D+00 0.203D+00 0.166D+01
 Coeff:      0.178D-06 0.357D-04 0.230D-05-0.118D-02-0.156D-02 0.842D-02
 Coeff:      0.187D-01-0.174D-01-0.288D-01 0.862D-02 0.762D-01 0.176D+00
 Coeff:     -0.633D+00-0.470D+00 0.203D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=3.73D-05 DE=-6.91D-11 OVMax= 6.65D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.07D-08    CP:  1.01D+00  1.06D+00  5.62D-01  1.13D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.51D+00  2.20D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58507799225     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58507799236     IErMin=17 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 3.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-06 0.561D-03 0.408D-03-0.394D-02-0.772D-02-0.416D-02
 Coeff-Com:  0.415D-01 0.254D-01-0.566D-01-0.542D-01 0.324D-01 0.284D+00
 Coeff-Com:  0.187D+00-0.223D+00-0.870D+00 0.341D+00 0.131D+01
 Coeff:     -0.303D-06 0.561D-03 0.408D-03-0.394D-02-0.772D-02-0.416D-02
 Coeff:      0.415D-01 0.254D-01-0.566D-01-0.542D-01 0.324D-01 0.284D+00
 Coeff:      0.187D+00-0.223D+00-0.870D+00 0.341D+00 0.131D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.99D-05 DE= 1.16D-10 OVMax= 3.62D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.15D-08    CP:  1.01D+00  1.06D+00  5.61D-01  1.13D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.52D+00  2.14D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2747.58507799232     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 7.40D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58507799236     IErMin=18 ErrMin= 7.40D-09
 ErrMax= 7.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-09-0.568D-04-0.380D-04 0.567D-03 0.957D-03-0.918D-03
 Coeff-Com: -0.705D-02 0.129D-02 0.894D-02 0.378D-02-0.156D-01-0.521D-01
 Coeff-Com:  0.573D-01 0.145D+00 0.640D-02-0.268D+00-0.143D+00 0.126D+01
 Coeff:     -0.538D-09-0.568D-04-0.380D-04 0.567D-03 0.957D-03-0.918D-03
 Coeff:     -0.705D-02 0.129D-02 0.894D-02 0.378D-02-0.156D-01-0.521D-01
 Coeff:      0.573D-01 0.145D+00 0.640D-02-0.268D+00-0.143D+00 0.126D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=4.95D-06 DE=-7.09D-11 OVMax= 6.63D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.55D-09    CP:  1.01D+00  1.06D+00  5.61D-01  1.13D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.52D+00  2.09D+00  2.04D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  1.24D+00
 E= -2747.58507799232     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58507799236     IErMin=19 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 1.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-07-0.873D-04-0.616D-04 0.662D-03 0.126D-02 0.205D-03
 Coeff-Com: -0.733D-02-0.269D-02 0.975D-02 0.787D-02-0.889D-02-0.511D-01
 Coeff-Com: -0.840D-02 0.806D-01 0.104D+00-0.123D+00-0.211D+00 0.389D+00
 Coeff-Com:  0.820D+00
 Coeff:      0.369D-07-0.873D-04-0.616D-04 0.662D-03 0.126D-02 0.205D-03
 Coeff:     -0.733D-02-0.269D-02 0.975D-02 0.787D-02-0.889D-02-0.511D-01
 Coeff:     -0.840D-02 0.806D-01 0.104D+00-0.123D+00-0.211D+00 0.389D+00
 Coeff:      0.820D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.02D-09 MaxDP=7.70D-07 DE=-1.82D-12 OVMax= 1.33D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58507799     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739144267251D+03 PE=-9.632539724950D+03 EE= 2.583063581811D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:55:40 2021, MaxMem=  4294967296 cpu:      2672.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12634791D+03


 **** Warning!!: The largest beta MO coefficient is  0.12741365D+03

 Leave Link  801 at Mon Jul 26 20:55:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:55:41 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:55:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:00:04 2021, MaxMem=  4294967296 cpu:      4197.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.26D+00 5.92D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-03 6.63D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-05 5.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-07 3.76D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-09 5.97D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 2.57D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.74D-15 4.81D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.07D-15 3.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:17:08 2021, MaxMem=  4294967296 cpu:     16379.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jul 26 21:17:17 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:17:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:20:49 2021, MaxMem=  4294967296 cpu:      3386.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.68097888D-01-6.03488775D+00 4.21936949D+00
 Polarizability= 1.70889824D+02 4.20391276D+00 1.57831954D+02
                 5.52861746D+00-3.85272824D+00 1.37843145D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003473   -0.000226591    0.000028285
      2        6          -0.000003528   -0.000693953   -0.000140472
      3        1           0.000180317    0.000145400    0.000039066
      4        1          -0.000011772    0.000183453    0.000060203
      5        1          -0.000109140   -0.000135742    0.000157288
      6        6           0.000282661    0.000145834   -0.000103596
      7        8          -0.000017218    0.000156712   -0.000193336
      8        8          -0.000064139    0.000252016    0.000205537
      9        1          -0.000178238   -0.000028564   -0.000332417
     10        7          -0.000402430   -0.000484827    0.000301245
     11        1           0.000081311    0.000431733   -0.000148070
     12        1           0.000423766    0.000472377   -0.000156765
     13        1           0.000236829   -0.000544467    0.000497664
     14        1           0.000112863    0.000360437   -0.000103917
     15        6          -0.000317660    0.000349396    0.000006225
     16        1          -0.000016315    0.000025670    0.000011542
     17        1           0.000125824   -0.000025694   -0.000023678
     18        6          -0.000073523   -0.000163170   -0.000057977
     19        1           0.000001441   -0.000138296    0.000146408
     20        8          -0.000069074    0.000009505   -0.000125082
     21        6          -0.000001487   -0.000062347    0.000240843
     22        7          -0.000005905   -0.000163094   -0.000372541
     23        1          -0.000003991    0.000040396   -0.000073719
     24        8          -0.000013732   -0.000024130   -0.000008386
     25        1           0.000161735    0.000034894   -0.000085078
     26        1          -0.000150386    0.000045333    0.000090348
     27       29          -0.000022291   -0.000009768   -0.000042032
     28       17          -0.000142444    0.000047485    0.000182413
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000693953 RMS     0.000210168
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 21:20:49 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001078166 RMS     0.000238023
 Search for a local minimum.
 Step number  12 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23802D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00153   0.00246   0.00272   0.00317   0.00391
     Eigenvalues ---    0.00513   0.00757   0.01196   0.01269   0.01322
     Eigenvalues ---    0.01770   0.01953   0.02406   0.03020   0.03287
     Eigenvalues ---    0.03820   0.03954   0.04113   0.04203   0.04465
     Eigenvalues ---    0.04736   0.04791   0.04816   0.04872   0.04922
     Eigenvalues ---    0.05069   0.05356   0.05772   0.05863   0.05907
     Eigenvalues ---    0.06509   0.07273   0.07465   0.08761   0.09191
     Eigenvalues ---    0.09730   0.12705   0.13027   0.13205   0.13630
     Eigenvalues ---    0.13854   0.14469   0.15523   0.16330   0.17506
     Eigenvalues ---    0.17638   0.17995   0.18815   0.20150   0.21396
     Eigenvalues ---    0.24530   0.24741   0.27112   0.30177   0.30469
     Eigenvalues ---    0.32099   0.34560   0.35181   0.36072   0.36120
     Eigenvalues ---    0.36251   0.36267   0.36419   0.36468   0.36958
     Eigenvalues ---    0.36961   0.37489   0.46768   0.47022   0.47687
     Eigenvalues ---    0.47911   0.50016   0.51618   0.56061   0.56437
     Eigenvalues ---    0.82802   0.85723   0.92557
 RFO step:  Lambda=-2.30011091D-04 EMin= 1.53221355D-03
 Quartic linear search produced a step of -0.20365.
 Iteration  1 RMS(Cart)=  0.03006486 RMS(Int)=  0.00046313
 Iteration  2 RMS(Cart)=  0.00060052 RMS(Int)=  0.00004258
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00004258
 ITry= 1 IFail=0 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88044  -0.00021  -0.00011  -0.00102  -0.00113   2.87932
    R2        2.05243  -0.00022  -0.00001  -0.00084  -0.00085   2.05158
    R3        2.04878   0.00008   0.00002   0.00009   0.00011   2.04889
    R4        2.05110   0.00011   0.00003   0.00036   0.00040   2.05150
    R5        2.86515  -0.00045   0.00004  -0.00182  -0.00173   2.86341
    R6        2.77859  -0.00026  -0.00007  -0.00072  -0.00075   2.77784
    R7        2.05643   0.00025  -0.00005   0.00122   0.00117   2.05760
    R8        2.30557   0.00004   0.00004  -0.00045  -0.00040   2.30518
    R9        2.45913   0.00015  -0.00005   0.00048   0.00042   2.45955
   R10        3.80339   0.00000   0.00115   0.00112   0.00223   3.80562
   R11        1.81360   0.00010   0.00000  -0.00003  -0.00003   1.81357
   R12        1.91403  -0.00021   0.00005  -0.00065  -0.00060   1.91343
   R13        1.90818  -0.00042  -0.00002  -0.00121  -0.00123   1.90694
   R14        3.93627  -0.00081  -0.00123  -0.00948  -0.01075   3.92552
   R15        2.05501   0.00037   0.00032   0.00049   0.00081   2.05583
   R16        2.88209   0.00024   0.00008   0.00089   0.00097   2.88306
   R17        2.87250   0.00022   0.00024   0.00090   0.00114   2.87364
   R18        2.78060   0.00010  -0.00018   0.00160   0.00142   2.78202
   R19        2.04896   0.00000   0.00001   0.00003   0.00004   2.04900
   R20        2.05071   0.00005   0.00008   0.00016   0.00024   2.05095
   R21        2.05198  -0.00006   0.00000  -0.00015  -0.00015   2.05183
   R22        1.91195   0.00013   0.00002   0.00022   0.00023   1.91218
   R23        2.28726   0.00001   0.00002  -0.00025  -0.00023   2.28703
   R24        2.48156  -0.00004  -0.00012   0.00018   0.00006   2.48162
   R25        1.90837   0.00009   0.00002   0.00012   0.00014   1.90851
   R26        3.86051   0.00002  -0.00051   0.00836   0.00784   3.86836
   R27        1.81238  -0.00014  -0.00007  -0.00024  -0.00030   1.81208
   R28        4.31649  -0.00005  -0.00187  -0.00269  -0.00456   4.31193
    A1        1.94588  -0.00001  -0.00013   0.00048   0.00035   1.94623
    A2        1.89897   0.00009  -0.00005   0.00112   0.00107   1.90004
    A3        1.95497  -0.00017  -0.00008  -0.00147  -0.00154   1.95343
    A4        1.89691   0.00002  -0.00002   0.00157   0.00155   1.89846
    A5        1.90043   0.00005   0.00016  -0.00063  -0.00048   1.89995
    A6        1.86410   0.00004   0.00012  -0.00103  -0.00091   1.86320
    A7        1.99510  -0.00017   0.00008   0.00130   0.00139   1.99650
    A8        1.97657   0.00027  -0.00005   0.00232   0.00224   1.97881
    A9        1.91137  -0.00016   0.00026  -0.00538  -0.00513   1.90624
   A10        1.86594  -0.00002  -0.00042   0.00263   0.00219   1.86813
   A11        1.83055   0.00009   0.00013  -0.00019  -0.00007   1.83049
   A12        1.87516  -0.00001   0.00001  -0.00089  -0.00085   1.87431
   A13        2.11485   0.00004  -0.00015   0.00009  -0.00011   2.11474
   A14        2.09947  -0.00045   0.00011  -0.00131  -0.00117   2.09829
   A15        2.06832   0.00041   0.00005   0.00115   0.00122   2.06954
   A16        2.03363  -0.00020  -0.00089   0.00153   0.00045   2.03408
   A17        1.98992  -0.00018   0.00004  -0.00197  -0.00194   1.98798
   A18        1.91431   0.00004  -0.00017   0.00567   0.00537   1.91968
   A19        1.91106   0.00017   0.00004  -0.00151  -0.00150   1.90956
   A20        1.93672   0.00015  -0.00062   0.00614   0.00535   1.94207
   A21        1.84453  -0.00003   0.00020  -0.00127  -0.00099   1.84354
   A22        1.83071   0.00010   0.00085   0.01372   0.01452   1.84524
   A23        2.02072  -0.00042  -0.00024  -0.02123  -0.02141   1.99931
   A24        1.90666  -0.00018   0.00005  -0.00283  -0.00278   1.90388
   A25        1.83552   0.00000   0.00004   0.00122   0.00126   1.83678
   A26        1.88038   0.00022  -0.00057   0.00295   0.00238   1.88276
   A27        1.97964   0.00049   0.00074   0.00060   0.00133   1.98098
   A28        1.95821  -0.00010   0.00011  -0.00190  -0.00179   1.95642
   A29        1.89704  -0.00043  -0.00044   0.00031  -0.00013   1.89692
   A30        1.90393  -0.00013  -0.00007  -0.00146  -0.00154   1.90240
   A31        1.95739   0.00014   0.00016   0.00096   0.00112   1.95851
   A32        1.93793   0.00025   0.00030   0.00147   0.00177   1.93970
   A33        1.86675  -0.00005  -0.00032  -0.00006  -0.00037   1.86637
   A34        1.89942  -0.00008  -0.00024  -0.00022  -0.00046   1.89897
   A35        1.89633  -0.00015   0.00013  -0.00078  -0.00065   1.89568
   A36        2.13987  -0.00034  -0.00047   0.00050   0.00003   2.13990
   A37        2.06326   0.00039   0.00052  -0.00022   0.00030   2.06356
   A38        2.07948  -0.00005  -0.00006  -0.00029  -0.00034   2.07914
   A39        1.91659   0.00028   0.00071  -0.00145  -0.00074   1.91585
   A40        1.91065   0.00004  -0.00035   0.00034   0.00001   1.91066
   A41        2.02616  -0.00055  -0.00105   0.00152   0.00048   2.02664
   A42        1.84523  -0.00002   0.00003   0.00071   0.00073   1.84596
   A43        1.78037   0.00015   0.00247  -0.00455  -0.00209   1.77828
   A44        1.97168   0.00017  -0.00145   0.00287   0.00143   1.97310
   A45        1.98463   0.00008   0.00018   0.00028   0.00046   1.98508
   A46        1.38544   0.00001  -0.00022   0.00315   0.00292   1.38836
   A47        1.63577   0.00004   0.00158  -0.00483  -0.00290   1.63287
   A48        1.72936  -0.00108  -0.00292  -0.01115  -0.01405   1.71531
   A49        2.59147   0.00029   0.00394   0.02696   0.03088   2.62235
   A50        1.61357   0.00075   0.00157   0.00195   0.00356   1.61713
   A51        3.11480  -0.00106  -0.00314  -0.00800  -0.01113   3.10367
   A52        2.97125   0.00022  -0.00185   0.01268   0.01084   2.98209
    D1       -0.97879  -0.00010   0.00208  -0.03235  -0.03027  -1.00906
    D2        1.16418  -0.00005   0.00153  -0.02584  -0.02432   1.13986
    D3       -3.02658   0.00001   0.00169  -0.02921  -0.02752  -3.05410
    D4       -3.07061  -0.00018   0.00221  -0.03532  -0.03311  -3.10372
    D5       -0.92763  -0.00012   0.00166  -0.02881  -0.02716  -0.95479
    D6        1.16479  -0.00007   0.00182  -0.03218  -0.03036   1.13444
    D7        1.15580  -0.00018   0.00213  -0.03388  -0.03175   1.12405
    D8       -2.98441  -0.00012   0.00158  -0.02738  -0.02580  -3.01021
    D9       -0.89199  -0.00007   0.00175  -0.03075  -0.02900  -0.92098
   D10        2.43605   0.00028   0.00206   0.00356   0.00564   2.44169
   D11       -0.74182   0.00028   0.00248   0.00124   0.00374  -0.73809
   D12        0.23413   0.00007   0.00239  -0.00245  -0.00001   0.23412
   D13       -2.94375   0.00006   0.00282  -0.00476  -0.00191  -2.94566
   D14       -1.75354   0.00004   0.00250  -0.00248   0.00005  -1.75348
   D15        1.35177   0.00004   0.00293  -0.00479  -0.00185   1.34992
   D16       -0.59105   0.00018  -0.00396   0.04247   0.03852  -0.55253
   D17        1.42557   0.00026  -0.00378   0.04328   0.03951   1.46507
   D18       -2.60563  -0.00005  -0.00453   0.01885   0.01432  -2.59132
   D19        1.62192   0.00013  -0.00421   0.04779   0.04359   1.66551
   D20       -2.64465   0.00021  -0.00404   0.04860   0.04458  -2.60007
   D21       -0.39266  -0.00009  -0.00479   0.02417   0.01939  -0.37327
   D22       -2.70403   0.00022  -0.00426   0.04839   0.04414  -2.65989
   D23       -0.68742   0.00030  -0.00408   0.04920   0.04513  -0.64229
   D24        1.56457  -0.00001  -0.00484   0.02476   0.01994   1.58451
   D25        0.06162  -0.00010   0.00129  -0.02358  -0.02225   0.03937
   D26       -3.04432  -0.00007   0.00087  -0.02126  -0.02033  -3.06465
   D27        0.03642   0.00028  -0.00187   0.01820   0.01633   0.05276
   D28       -3.14050   0.00027  -0.00147   0.01593   0.01445  -3.12604
   D29       -0.23253   0.00004  -0.00324   0.02914   0.02586  -0.20667
   D30       -2.83266  -0.00025  -0.00694   0.00061  -0.00630  -2.83896
   D31        0.34851   0.00004   0.00443  -0.02847  -0.02402   0.32449
   D32       -2.62274  -0.00017   0.00629  -0.04115  -0.03486  -2.65760
   D33        1.73893   0.00000   0.00530  -0.04582  -0.04058   1.69836
   D34       -1.71738  -0.00013   0.00446  -0.04627  -0.04184  -1.75922
   D35        1.59456  -0.00035   0.00631  -0.05894  -0.05268   1.54188
   D36       -0.32696  -0.00018   0.00532  -0.06362  -0.05840  -0.38536
   D37        2.54044   0.00006   0.00376  -0.04257  -0.03874   2.50170
   D38       -0.43081  -0.00015   0.00562  -0.05524  -0.04958  -0.48038
   D39       -2.35232   0.00002   0.00463  -0.05992  -0.05530  -2.40762
   D40       -1.13284   0.00005  -0.00033   0.00293   0.00260  -1.13024
   D41        0.93187  -0.00002  -0.00068   0.00250   0.00182   0.93369
   D42        3.05714   0.00007  -0.00018   0.00323   0.00305   3.06019
   D43        3.10913  -0.00013  -0.00087   0.00292   0.00205   3.11119
   D44       -1.10935  -0.00020  -0.00121   0.00249   0.00128  -1.10807
   D45        1.01592  -0.00011  -0.00072   0.00322   0.00251   1.01843
   D46        0.95115   0.00014  -0.00094   0.00355   0.00260   0.95375
   D47        3.01585   0.00007  -0.00128   0.00312   0.00183   3.01768
   D48       -1.14206   0.00016  -0.00079   0.00384   0.00306  -1.13900
   D49        1.83593  -0.00001  -0.00567   0.01210   0.00643   1.84236
   D50       -1.26890   0.00005  -0.00536   0.01227   0.00691  -1.26199
   D51       -2.36483   0.00004  -0.00517   0.00976   0.00459  -2.36024
   D52        0.81353   0.00011  -0.00486   0.00993   0.00507   0.81860
   D53       -0.17377  -0.00006  -0.00484   0.00795   0.00311  -0.17066
   D54        3.00459   0.00000  -0.00452   0.00812   0.00359   3.00818
   D55        2.60616   0.00007   0.00662  -0.00993  -0.00331   2.60284
   D56        0.58765  -0.00008   0.00638  -0.01016  -0.00378   0.58387
   D57       -1.66987   0.00011   0.00961  -0.01582  -0.00621  -1.67608
   D58        0.50685   0.00021   0.00686  -0.00721  -0.00035   0.50651
   D59       -1.51166   0.00006   0.00663  -0.00744  -0.00081  -1.51247
   D60        2.51401   0.00025   0.00986  -0.01310  -0.00324   2.51077
   D61       -1.69666  -0.00004   0.00616  -0.00685  -0.00069  -1.69735
   D62        2.56802  -0.00019   0.00592  -0.00708  -0.00116   2.56686
   D63        0.31050   0.00000   0.00915  -0.01274  -0.00359   0.30691
   D64       -0.03211   0.00003  -0.00118   0.00493   0.00375  -0.02836
   D65       -3.13825   0.00010  -0.00087   0.00508   0.00421  -3.13404
   D66        1.50694  -0.00042  -0.01325   0.00263  -0.01062   1.49633
   D67       -2.14836  -0.00020  -0.00947   0.02835   0.01886  -2.12950
   D68       -2.69335  -0.00026  -0.01125  -0.00147  -0.01271  -2.70606
   D69       -0.06547  -0.00004  -0.00747   0.02426   0.01678  -0.04870
   D70       -0.72077  -0.00014  -0.01046  -0.00197  -0.01242  -0.73319
   D71        1.90711   0.00008  -0.00668   0.02375   0.01706   1.92417
         Item               Value     Threshold  Converged?
 Maximum Force            0.001078     0.000450     NO 
 RMS     Force            0.000238     0.000300     YES
 Maximum Displacement     0.156997     0.001800     NO 
 RMS     Displacement     0.030070     0.001200     NO 
 Predicted change in Energy=-9.905585D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:20:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.193921    2.217305   -0.957506
      2          6           0       -2.029931    1.586027   -0.203728
      3          1           0       -3.718634    1.485912   -1.564444
      4          1           0       -2.810196    2.997500   -1.605273
      5          1           0       -3.903646    2.689569   -0.285347
      6          6           0       -2.421639    0.438467    0.704933
      7          8           0       -1.728369   -0.561277    0.793909
      8          8           0       -3.491224    0.521970    1.441831
      9          1           0       -3.993130    1.329055    1.308695
     10          7           0       -0.963061    1.091899   -1.086023
     11          1           0       -1.586963    2.328279    0.458391
     12          1           0       -1.357602    0.778619   -1.964338
     13          1           0       -0.343878    1.852902   -1.322224
     14          1           0        2.685278    1.546359   -0.902124
     15          6           0        2.758183    0.558870   -0.451489
     16          1           0        4.446550   -0.066092   -1.608734
     17          1           0        4.907958    0.777925   -0.154806
     18          6           0        4.197592    0.065337   -0.561633
     19          1           0        2.170236   -1.274812   -1.152144
     20          8           0        1.205248    0.354201    1.367051
     21          6           0        2.286765    0.738360    0.983074
     22          7           0        1.813729   -0.327812   -1.150863
     23          1           0        1.752854   -0.056211   -2.121691
     24          8           0        3.074180    1.372735    1.820976
     25          1           0        4.326473   -0.883376   -0.049525
     26          1           0        3.907613    1.647666    1.434572
     27         29           0       -0.018135   -0.568047   -0.269408
     28         17           0        0.232389   -2.831110   -0.120131
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523668   0.000000
     3  H    1.085648   2.171010   0.000000
     4  H    1.084228   2.136679   1.764036   0.000000
     5  H    1.085606   2.176068   1.766099   1.741453   0.000000
     6  C    2.554288   1.515254   2.815920   3.469391   2.871317
     7  O    3.596639   2.386867   3.703237   4.426207   4.057662
     8  O    2.952858   2.444475   3.165215   3.984581   2.802092
     9  H    2.561912   2.491507   2.890481   3.560091   2.097612
    10  N    2.501957   1.469972   2.824413   2.704226   3.441027
    11  H    2.144620   1.088834   3.057035   2.490555   2.459816
    12  H    2.540786   2.050288   2.496928   2.676264   3.599038
    13  H    2.896299   2.040840   3.403282   2.733668   3.800930
    14  H    5.917619   4.766815   6.438354   5.727169   6.715747
    15  C    6.199516   4.903313   6.636809   6.187486   6.996245
    16  H    8.000925   6.829960   8.311492   7.876926   8.892176
    17  H    8.267804   6.984964   8.769630   8.160899   9.017526
    18  C    7.708576   6.420486   8.104955   7.667845   8.520151
    19  H    6.403666   5.169652   6.516930   6.577437   7.304772
    20  O    5.312947   3.801463   5.841150   5.652037   5.855352
    21  C    5.999254   4.556414   6.566087   6.146728   6.613418
    22  N    5.620638   4.396996   5.836753   5.713569   6.522429
    23  H    5.567296   4.548076   5.711904   5.514822   6.550378
    24  O    6.908137   5.495168   7.590533   7.000352   7.406801
    25  H    8.185046   6.820968   8.522456   8.271251   8.975322
    26  H    7.515205   6.159729   8.196335   7.496110   8.065944
    27  Cu   4.279870   2.948165   4.426010   4.721575   5.070455
    28  Cl   6.158514   4.963485   6.027711   6.740598   6.900143
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219847   0.000000
     8  O    1.301539   2.168152   0.000000
     9  H    1.904537   2.994579   0.959698   0.000000
    10  N    2.400405   2.617791   3.620285   3.869397   0.000000
    11  H    2.080591   2.912405   2.802876   2.740640   2.074392
    12  H    2.893593   3.088804   4.027430   4.238129   1.012543
    13  H    3.229099   3.496154   4.395130   4.529149   1.009111
    14  H    5.467235   5.176769   6.685258   7.038187   3.681132
    15  C    5.308706   4.789039   6.530016   7.019378   3.812403
    16  H    7.264961   6.644361   8.524085   9.038033   5.556804
    17  H    7.387650   6.836253   8.553421   9.037419   5.952698
    18  C    6.749639   6.111231   7.958660   8.496060   5.287831
    19  H    5.241123   4.415357   6.481455   7.129021   3.927244
    20  O    3.687792   3.126132   4.700062   5.289317   3.356089
    21  C    4.726136   4.224469   5.800210   6.316014   3.868788
    22  N    4.687163   4.047604   5.965460   6.520295   3.119351
    23  H    5.065659   4.568887   6.366580   6.833948   3.125214
    24  O    5.685282   5.278233   6.631145   7.085987   4.982853
    25  H    6.917622   6.121784   8.081802   8.715240   5.740663
    26  H    6.484903   6.087214   7.483985   7.908167   5.512327
    27  Cu   2.781949   2.013850   4.022291   4.678675   2.077298
    28  Cl   4.291238   3.135631   5.248634   6.099470   4.213318
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.885076   0.000000
    13  H    2.223023   1.610599   0.000000
    14  H    4.551312   4.250011   3.073474   0.000000
    15  C    4.779015   4.390522   3.472101   1.087897   0.000000
    16  H    6.812437   5.876067   5.168446   2.490256   2.140182
    17  H    6.705491   6.521629   5.486367   2.467647   2.181178
    18  C    6.294635   5.773779   4.939518   2.143934   1.525649
    19  H    5.449095   4.161956   4.016503   2.878677   2.049144
    20  O    3.538232   4.224509   3.446461   2.959879   2.400122
    21  C    4.220060   4.687245   3.671088   2.089413   1.520666
    22  N    4.605347   3.455904   3.072483   2.081822   1.472183
    23  H    4.847370   3.224382   2.946209   2.219231   2.044159
    24  O    4.949339   5.858520   4.668339   2.756205   2.434405
    25  H    6.748439   6.223941   5.560501   3.053532   2.168221
    26  H    5.621969   6.326951   5.071215   2.639037   2.462497
    27  Cu   3.373369   2.545677   2.659986   3.489911   3.001839
    28  Cl   5.501275   4.354229   4.870019   5.078426   4.240448
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743321   0.000000
    18  C    1.084286   1.085315   0.000000
    19  H    2.617458   3.564201   2.500974   0.000000
    20  O    4.420179   4.025625   3.571748   3.151385   0.000000
    21  C    3.468326   2.857795   2.547614   2.936937   1.210246
    22  N    2.685124   3.433516   2.486877   1.011883   2.678671
    23  H    2.742119   3.810393   2.902636   1.612209   3.555226
    24  O    3.964409   2.760481   2.940777   4.082409   2.176320
    25  H    1.764513   1.763272   1.085781   2.453233   3.644219
    26  H    3.533996   2.069604   2.563725   4.272055   2.996730
    27  Cu   4.688194   5.107951   4.273046   2.463271   2.241697
    28  Cl   5.255513   5.906545   4.930229   2.691164   3.647516
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.431907   0.000000
    23  H    3.248995   1.009941   0.000000
    24  O    1.313215   3.648619   4.396864   0.000000
    25  H    2.802980   2.799193   3.406111   3.187012   0.000000
    26  H    1.912547   3.869281   4.493683   0.958909   2.963808
    27  Cu   2.930524   2.047047   2.613299   4.206988   4.361582
    28  Cl   4.263641   3.135210   3.744078   5.432861   4.534333
                   26         27         28
    26  H    0.000000
    27  Cu   4.819173   0.000000
    28  Cl   5.998650   2.281775   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.02D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.609320   -1.549556    1.186967
      2          6           0       -2.367739   -1.184566    0.382714
      3          1           0       -4.012448   -0.687777    1.709898
      4          1           0       -3.344682   -2.307520    1.915669
      5          1           0       -4.387138   -1.975509    0.560785
      6          6           0       -2.586016   -0.091410   -0.643619
      7          8           0       -1.749117    0.776438   -0.829269
      8          8           0       -3.660678   -0.087206   -1.377845
      9          1           0       -4.278806   -0.790239   -1.166460
     10          7           0       -1.232236   -0.769664    1.218958
     11          1           0       -2.047419   -2.050307   -0.194736
     12          1           0       -1.568628   -0.310465    2.056347
     13          1           0       -0.734687   -1.587354    1.538538
     14          1           0        2.302968   -1.790800    1.117223
     15          6           0        2.522504   -0.878127    0.567358
     16          1           0        4.293985   -0.400679    1.669300
     17          1           0        4.611795   -1.451489    0.315061
     18          6           0        4.020999   -0.600716    0.639183
     19          1           0        2.225451    1.086423    1.068649
     20          8           0        1.006910   -0.629453   -1.277019
     21          6           0        2.019779   -1.131782   -0.845211
     22          7           0        1.728816    0.209777    1.162208
     23          1           0        1.633681    0.052929    2.155348
     24          8           0        2.695793   -1.962183   -1.605456
     25          1           0        4.289542    0.258940    0.032721
     26          1           0        3.480139   -2.319139   -1.184872
     27         29           0       -0.050836    0.633197    0.243537
     28         17           0        0.540584    2.803862   -0.137168
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7126573      0.3441609      0.2906922
 Leave Link  202 at Mon Jul 26 21:20:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.7919208186 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.91%
 GePol: Cavity surface area                          =    295.697 Ang**2
 GePol: Cavity volume                                =    304.993 Ang**3
 Leave Link  301 at Mon Jul 26 21:20:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.54D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:20:50 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:20:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950   -0.009921   -0.000758   -0.000851 Ang=  -1.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04842489276    
 Leave Link  401 at Mon Jul 26 21:20:52 2021, MaxMem=  4294967296 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2194.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.46D-15 for   1817   1228.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2194.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.53D-12 for   1566   1538.
 E= -2747.58272593169    
 DIIS: error= 2.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58272593169     IErMin= 1 ErrMin= 2.38D-03
 ErrMax= 2.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.50D-03 MaxDP=2.82D-01              OVMax= 8.50D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.21D-03    CP:  1.01D+00
 E= -2747.58505857151     Delta-E=       -0.002332639819 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58505857151     IErMin= 2 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.73D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com: -0.428D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.428D-01 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=1.61D-02 DE=-2.33D-03 OVMax= 2.23D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  1.01D+00  1.03D+00
 E= -2747.58514988474     Delta-E=       -0.000091313226 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58514988474     IErMin= 3 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 1.78D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.174D-01 0.264D+00 0.753D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.174D-01 0.264D+00 0.753D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.71D-04 MaxDP=3.40D-02 DE=-9.13D-05 OVMax= 9.15D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.02D+00  1.11D+00  4.93D-01
 E= -2747.58515544274     Delta-E=       -0.000005558001 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58515544274     IErMin= 3 ErrMin= 1.21D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 4.83D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.358D-03-0.122D+00 0.506D+00 0.615D+00
 Coeff-En:   0.000D+00 0.000D+00 0.219D+00 0.781D+00
 Coeff:      0.358D-03-0.121D+00 0.506D+00 0.615D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.12D-02 DE=-5.56D-06 OVMax= 5.50D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.01D+00  1.08D+00  8.26D-01  6.64D-01
 E= -2747.58516089855     Delta-E=       -0.000005455812 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58516089855     IErMin= 5 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-03-0.616D-01 0.198D+00 0.258D+00 0.605D+00
 Coeff:      0.716D-03-0.616D-01 0.198D+00 0.258D+00 0.605D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=2.62D-03 DE=-5.46D-06 OVMax= 2.31D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.79D-06    CP:  1.01D+00  1.09D+00  7.98D-01  7.26D-01  1.07D+00
 E= -2747.58516150699     Delta-E=       -0.000000608446 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58516150699     IErMin= 6 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-04 0.167D-01-0.817D-01-0.101D+00 0.150D+00 0.102D+01
 Coeff:      0.560D-04 0.167D-01-0.817D-01-0.101D+00 0.150D+00 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.97D-03 DE=-6.08D-07 OVMax= 4.05D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  1.01D+00  1.09D+00  8.06D-01  7.36D-01  1.46D+00
                    CP:  1.69D+00
 E= -2747.58516229602     Delta-E=       -0.000000789030 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58516229602     IErMin= 7 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 4.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.300D-01-0.104D+00-0.134D+00-0.215D+00 0.307D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.277D-03 0.300D-01-0.104D+00-0.134D+00-0.215D+00 0.307D+00
 Coeff:      0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.34D-05 MaxDP=4.28D-03 DE=-7.89D-07 OVMax= 5.10D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  1.02D+00  1.09D+00  7.87D-01  7.75D-01  1.92D+00
                    CP:  2.76D+00  2.00D+00
 E= -2747.58516312301     Delta-E=       -0.000000826990 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58516312301     IErMin= 8 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 3.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-03-0.864D-02 0.616D-01 0.679D-01-0.246D+00-0.115D+01
 Coeff-Com:  0.427D+00 0.185D+01
 Coeff:     -0.177D-03-0.864D-02 0.616D-01 0.679D-01-0.246D+00-0.115D+01
 Coeff:      0.427D+00 0.185D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.14D-05 MaxDP=7.99D-03 DE=-8.27D-07 OVMax= 1.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.02D+00  1.10D+00  7.52D-01  8.49D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.58516444255     Delta-E=       -0.000001319531 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58516444255     IErMin= 9 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.314D-01 0.123D+00 0.149D+00 0.106D+00-0.807D+00
 Coeff-Com: -0.801D+00 0.756D+00 0.151D+01
 Coeff:      0.175D-03-0.314D-01 0.123D+00 0.149D+00 0.106D+00-0.807D+00
 Coeff:     -0.801D+00 0.756D+00 0.151D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.55D-05 MaxDP=8.16D-03 DE=-1.32D-06 OVMax= 1.27D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  1.02D+00  1.11D+00  7.22D-01  9.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.58516518619     Delta-E=       -0.000000743648 Rises=F Damp=F
 DIIS: error= 3.15D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58516518619     IErMin=10 ErrMin= 3.15D-06
 ErrMax= 3.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 9.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D-04-0.575D-02 0.134D-01 0.198D-01 0.961D-01 0.124D+00
 Coeff-Com: -0.344D+00-0.319D+00 0.404D+00 0.101D+01
 Coeff:      0.958D-04-0.575D-02 0.134D-01 0.198D-01 0.961D-01 0.124D+00
 Coeff:     -0.344D+00-0.319D+00 0.404D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=2.97D-03 DE=-7.44D-07 OVMax= 4.16D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.02D+00  1.12D+00  7.09D-01  9.49D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00  1.39D+00
 E= -2747.58516525393     Delta-E=       -0.000000067737 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58516525393     IErMin=11 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-05 0.395D-02-0.177D-01-0.206D-01 0.509D-02 0.161D+00
 Coeff-Com:  0.568D-01-0.198D+00-0.159D+00 0.224D+00 0.945D+00
 Coeff:     -0.790D-05 0.395D-02-0.177D-01-0.206D-01 0.509D-02 0.161D+00
 Coeff:      0.568D-01-0.198D+00-0.159D+00 0.224D+00 0.945D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.31D-06 MaxDP=5.77D-04 DE=-6.77D-08 OVMax= 9.56D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  1.02D+00  1.12D+00  7.07D-01  9.55D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.47D+00
                    CP:  1.23D+00
 E= -2747.58516525940     Delta-E=       -0.000000005472 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58516525940     IErMin=12 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04 0.171D-02-0.627D-02-0.799D-02-0.814D-02 0.312D-01
 Coeff-Com:  0.520D-01-0.256D-01-0.806D-01-0.395D-01 0.258D+00 0.825D+00
 Coeff:     -0.122D-04 0.171D-02-0.627D-02-0.799D-02-0.814D-02 0.312D-01
 Coeff:      0.520D-01-0.256D-01-0.806D-01-0.395D-01 0.258D+00 0.825D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.27D-07 MaxDP=6.69D-05 DE=-5.47D-09 OVMax= 2.54D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  1.02D+00  1.12D+00  7.08D-01  9.53D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.48D+00
                    CP:  1.22D+00  1.30D+00
 E= -2747.58516526132     Delta-E=       -0.000000001911 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58516526132     IErMin=13 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-05-0.279D-02 0.128D-01 0.147D-01-0.584D-02-0.119D+00
 Coeff-Com: -0.350D-01 0.147D+00 0.113D+00-0.180D+00-0.680D+00 0.116D+00
 Coeff-Com:  0.162D+01
 Coeff:      0.429D-05-0.279D-02 0.128D-01 0.147D-01-0.584D-02-0.119D+00
 Coeff:     -0.350D-01 0.147D+00 0.113D+00-0.180D+00-0.680D+00 0.116D+00
 Coeff:      0.162D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.70D-07 MaxDP=1.23D-04 DE=-1.91D-09 OVMax= 5.11D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  1.02D+00  1.12D+00  7.09D-01  9.50D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.50D+00
                    CP:  1.22D+00  2.01D+00  2.70D+00
 E= -2747.58516526463     Delta-E=       -0.000000003317 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58516526463     IErMin=14 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 9.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.251D-02 0.100D-01 0.125D-01 0.434D-02-0.676D-01
 Coeff-Com: -0.598D-01 0.738D-01 0.112D+00-0.282D-01-0.474D+00-0.708D+00
 Coeff-Com:  0.517D+00 0.161D+01
 Coeff:      0.123D-04-0.251D-02 0.100D-01 0.125D-01 0.434D-02-0.676D-01
 Coeff:     -0.598D-01 0.738D-01 0.112D+00-0.282D-01-0.474D+00-0.708D+00
 Coeff:      0.517D+00 0.161D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.71D-04 DE=-3.32D-09 OVMax= 7.57D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  1.02D+00  1.12D+00  7.11D-01  9.47D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.54D+00
                    CP:  1.21D+00  2.97D+00  3.00D+00  2.61D+00
 E= -2747.58516526782     Delta-E=       -0.000000003183 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58516526782     IErMin=15 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 5.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-05 0.550D-03-0.325D-02-0.324D-02 0.590D-02 0.434D-01
 Coeff-Com: -0.730D-02-0.582D-01-0.161D-01 0.100D+00 0.201D+00-0.445D+00
 Coeff-Com: -0.813D+00 0.868D+00 0.113D+01
 Coeff:      0.332D-05 0.550D-03-0.325D-02-0.324D-02 0.590D-02 0.434D-01
 Coeff:     -0.730D-02-0.582D-01-0.161D-01 0.100D+00 0.201D+00-0.445D+00
 Coeff:     -0.813D+00 0.868D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.90D-07 MaxDP=9.66D-05 DE=-3.18D-09 OVMax= 6.01D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.02D+00  1.12D+00  7.13D-01  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58516526892     Delta-E=       -0.000000001106 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58516526892     IErMin=16 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05 0.798D-03-0.358D-02-0.418D-02 0.137D-02 0.325D-01
 Coeff-Com:  0.108D-01-0.405D-01-0.311D-01 0.467D-01 0.191D+00-0.112D-01
 Coeff-Com: -0.447D+00-0.350D-01 0.453D+00 0.837D+00
 Coeff:     -0.154D-05 0.798D-03-0.358D-02-0.418D-02 0.137D-02 0.325D-01
 Coeff:      0.108D-01-0.405D-01-0.311D-01 0.467D-01 0.191D+00-0.112D-01
 Coeff:     -0.447D+00-0.350D-01 0.453D+00 0.837D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=3.49D-05 DE=-1.11D-09 OVMax= 1.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.25D-08    CP:  1.02D+00  1.12D+00  7.13D-01  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.33D+00
 E= -2747.58516526898     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 5.03D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58516526898     IErMin=17 ErrMin= 5.03D-08
 ErrMax= 5.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 4.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05 0.180D-03-0.670D-03-0.850D-03-0.723D-03 0.362D-02
 Coeff-Com:  0.506D-02-0.357D-02-0.777D-02-0.214D-02 0.293D-01 0.800D-01
 Coeff-Com: -0.534D-02-0.173D+00-0.530D-01 0.277D+00 0.852D+00
 Coeff:     -0.113D-05 0.180D-03-0.670D-03-0.850D-03-0.723D-03 0.362D-02
 Coeff:      0.506D-02-0.357D-02-0.777D-02-0.214D-02 0.293D-01 0.800D-01
 Coeff:     -0.534D-02-0.173D+00-0.530D-01 0.277D+00 0.852D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.04D-08 MaxDP=5.74D-06 DE=-5.82D-11 OVMax= 3.70D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.02D+00  1.12D+00  7.13D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.41D+00  1.25D+00
 E= -2747.58516526891     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 3.11D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58516526898     IErMin=18 ErrMin= 3.11D-08
 ErrMax= 3.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 6.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-06-0.168D-03 0.750D-03 0.897D-03-0.406D-03-0.690D-02
 Coeff-Com: -0.227D-02 0.893D-02 0.654D-02-0.109D-01-0.415D-01 0.943D-02
 Coeff-Com:  0.101D+00-0.531D-02-0.108D+00-0.170D+00 0.653D-01 0.115D+01
 Coeff:      0.261D-06-0.168D-03 0.750D-03 0.897D-03-0.406D-03-0.690D-02
 Coeff:     -0.227D-02 0.893D-02 0.654D-02-0.109D-01-0.415D-01 0.943D-02
 Coeff:      0.101D+00-0.531D-02-0.108D+00-0.170D+00 0.653D-01 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.83D-08 MaxDP=3.03D-06 DE= 6.55D-11 OVMax= 1.16D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.02D+00  1.12D+00  7.13D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.44D+00  1.42D+00  1.51D+00
 E= -2747.58516526894     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58516526898     IErMin=19 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-06-0.301D-04 0.119D-03 0.147D-03 0.834D-04-0.783D-03
 Coeff-Com: -0.723D-03 0.844D-03 0.129D-02-0.316D-03-0.547D-02-0.935D-02
 Coeff-Com:  0.395D-02 0.223D-01 0.239D-02-0.397D-01-0.109D+00 0.423D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.154D-06-0.301D-04 0.119D-03 0.147D-03 0.834D-04-0.783D-03
 Coeff:     -0.723D-03 0.844D-03 0.129D-02-0.316D-03-0.547D-02-0.935D-02
 Coeff:      0.395D-02 0.223D-01 0.239D-02-0.397D-01-0.109D+00 0.423D-01
 Coeff:      0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.53D-06 DE=-2.73D-11 OVMax= 6.94D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.02D+00  1.12D+00  7.13D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.45D+00  1.49D+00  1.65D+00  1.33D+00
 E= -2747.58516526891     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58516526898     IErMin=20 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 4.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-07 0.656D-04-0.295D-03-0.349D-03 0.176D-03 0.277D-02
 Coeff-Com:  0.813D-03-0.360D-02-0.253D-02 0.450D-02 0.166D-01-0.539D-02
 Coeff-Com: -0.425D-01 0.640D-02 0.463D-01 0.634D-01-0.484D-01-0.474D+00
 Coeff-Com:  0.206D+00 0.123D+01
 Coeff:     -0.845D-07 0.656D-04-0.295D-03-0.349D-03 0.176D-03 0.277D-02
 Coeff:      0.813D-03-0.360D-02-0.253D-02 0.450D-02 0.166D-01-0.539D-02
 Coeff:     -0.425D-01 0.640D-02 0.463D-01 0.634D-01-0.484D-01-0.474D+00
 Coeff:      0.206D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.71D-06 DE= 2.91D-11 OVMax= 8.77D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58516526893     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58516526898     IErMin=20 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 3.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-04-0.105D-03-0.130D-03-0.596D-04 0.750D-03 0.614D-03
 Coeff-Com: -0.837D-03-0.116D-02 0.520D-03 0.510D-02 0.754D-02-0.473D-02
 Coeff-Com: -0.185D-01-0.924D-04 0.351D-01 0.934D-01-0.509D-01-0.980D+00
 Coeff-Com:  0.117D+00 0.180D+01
 Coeff:      0.252D-04-0.105D-03-0.130D-03-0.596D-04 0.750D-03 0.614D-03
 Coeff:     -0.837D-03-0.116D-02 0.520D-03 0.510D-02 0.754D-02-0.473D-02
 Coeff:     -0.185D-01-0.924D-04 0.351D-01 0.934D-01-0.509D-01-0.980D+00
 Coeff:      0.117D+00 0.180D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.91D-08 MaxDP=9.58D-06 DE=-1.91D-11 OVMax= 1.44D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00
 E= -2747.58516526888     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58516526898     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 2.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.855D-05-0.119D-03-0.457D-03 0.213D-03 0.754D-03
 Coeff-Com:  0.839D-04-0.152D-02-0.354D-02 0.616D-02 0.145D-01-0.100D-01
 Coeff-Com: -0.214D-01-0.183D-01 0.511D-01 0.257D+00-0.316D+00-0.851D+00
 Coeff-Com:  0.179D+00 0.171D+01
 Coeff:      0.137D-04 0.855D-05-0.119D-03-0.457D-03 0.213D-03 0.754D-03
 Coeff:      0.839D-04-0.152D-02-0.354D-02 0.616D-02 0.145D-01-0.100D-01
 Coeff:     -0.214D-01-0.183D-01 0.511D-01 0.257D+00-0.316D+00-0.851D+00
 Coeff:      0.179D+00 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.99D-06 DE= 5.55D-11 OVMax= 1.71D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.21D+00
 E= -2747.58516526889     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.04D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58516526898     IErMin=20 ErrMin= 4.04D-09
 ErrMax= 4.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.68D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.36D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.51D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.85D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.87D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.867D-05-0.650D-05 0.958D-04-0.759D-03-0.171D-02 0.259D-02
 Coeff-Com:  0.294D-02-0.130D-02-0.264D-01-0.364D-01 0.297D+00 0.606D-01
 Coeff-Com: -0.517D+00-0.148D+00 0.137D+01
 Coeff:      0.867D-05-0.650D-05 0.958D-04-0.759D-03-0.171D-02 0.259D-02
 Coeff:      0.294D-02-0.130D-02-0.264D-01-0.364D-01 0.297D+00 0.606D-01
 Coeff:     -0.517D+00-0.148D+00 0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.27D-08 MaxDP=6.26D-06 DE=-1.91D-11 OVMax= 6.13D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.86D-09    CP:  1.00D+00  8.69D-01  1.61D+00
 E= -2747.58516526886     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 1.81D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58516526898     IErMin=16 ErrMin= 1.81D-09
 ErrMax= 1.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-15 BMatP= 2.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.95D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.654D-04 0.557D-04-0.166D-02-0.177D-02 0.377D-02 0.313D-02
 Coeff-Com: -0.189D-02-0.185D-01-0.267D-01 0.169D+00 0.123D+00-0.243D+00
 Coeff-Com: -0.318D+00 0.554D+00 0.759D+00
 Coeff:      0.654D-04 0.557D-04-0.166D-02-0.177D-02 0.377D-02 0.313D-02
 Coeff:     -0.189D-02-0.185D-01-0.267D-01 0.169D+00 0.123D+00-0.243D+00
 Coeff:     -0.318D+00 0.554D+00 0.759D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.28D-09 MaxDP=7.85D-07 DE= 3.73D-11 OVMax= 1.29D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2747.58516527     A.U. after   24 cycles
            NFock= 24  Conv=0.53D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146352843D+03 PE=-9.632641239740D+03 EE= 2.583117800809D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:24:24 2021, MaxMem=  4294967296 cpu:      3363.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11702076D+03


 **** Warning!!: The largest beta MO coefficient is  0.11878104D+03

 Leave Link  801 at Mon Jul 26 21:24:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:24:24 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:24:25 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:28:47 2021, MaxMem=  4294967296 cpu:      4201.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.27D+00 5.84D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.69D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-03 6.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-05 5.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-07 3.77D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-09 6.02D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-11 4.05D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-15 3.70D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.78D-16 2.41D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.28D-16 1.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:46:05 2021, MaxMem=  4294967296 cpu:     16601.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Mon Jul 26 21:46:14 2021, MaxMem=  4294967296 cpu:       140.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:46:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:49:48 2021, MaxMem=  4294967296 cpu:      3416.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.70292394D-01-6.13255797D+00 4.14418122D+00
 Polarizability= 1.71013591D+02 3.97093900D+00 1.57791271D+02
                 5.59055038D+00-3.93286392D+00 1.37450651D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000024524   -0.000022433   -0.000018365
      2        6           0.000040025    0.000283371    0.000188941
      3        1          -0.000031246   -0.000022299   -0.000022136
      4        1          -0.000049143   -0.000007660   -0.000002441
      5        1          -0.000016510   -0.000101603   -0.000046130
      6        6           0.000186307    0.000074081   -0.000009914
      7        8           0.000033451    0.000011466   -0.000022309
      8        8          -0.000078691   -0.000141886   -0.000135818
      9        1           0.000094975    0.000120177    0.000038461
     10        7           0.000188657   -0.000126332    0.000050930
     11        1          -0.000068059   -0.000044055   -0.000064040
     12        1          -0.000146838   -0.000007229    0.000086590
     13        1           0.000029817   -0.000010379   -0.000018456
     14        1          -0.000021647   -0.000069881   -0.000088844
     15        6          -0.000116985    0.000092940   -0.000102714
     16        1           0.000005595    0.000011553    0.000032917
     17        1          -0.000057756   -0.000016257    0.000030505
     18        6           0.000039704   -0.000045178   -0.000031429
     19        1          -0.000011736   -0.000026776    0.000108670
     20        8          -0.000034479    0.000044508   -0.000021545
     21        6          -0.000015740   -0.000089192    0.000210023
     22        7           0.000001953   -0.000013431   -0.000121130
     23        1           0.000051859   -0.000043151   -0.000121208
     24        8          -0.000039592    0.000022980   -0.000000413
     25        1           0.000035743    0.000024949   -0.000018175
     26        1           0.000094301    0.000089395    0.000106183
     27       29          -0.000077280   -0.000004905   -0.000037106
     28       17          -0.000012160    0.000017226    0.000028953
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000283371 RMS     0.000080444
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 21:49:48 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000473194 RMS     0.000081581
 Search for a local minimum.
 Step number  13 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .81581D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.73D-05 DEPred=-9.91D-05 R= 8.81D-01
 TightC=F SS=  1.41D+00  RLast= 2.10D-01 DXNew= 2.0182D+00 6.3008D-01
 Trust test= 8.81D-01 RLast= 2.10D-01 DXMaxT set to 1.20D+00
 ITU=  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00076   0.00173   0.00249   0.00333   0.00371
     Eigenvalues ---    0.00447   0.00580   0.01176   0.01289   0.01370
     Eigenvalues ---    0.01848   0.01998   0.02119   0.02859   0.03368
     Eigenvalues ---    0.03791   0.03987   0.04036   0.04207   0.04429
     Eigenvalues ---    0.04744   0.04803   0.04822   0.04881   0.04986
     Eigenvalues ---    0.05036   0.05372   0.05798   0.05910   0.06019
     Eigenvalues ---    0.06434   0.07235   0.07399   0.08805   0.09374
     Eigenvalues ---    0.09822   0.12642   0.13141   0.13199   0.13653
     Eigenvalues ---    0.13762   0.14506   0.15516   0.16520   0.17394
     Eigenvalues ---    0.17550   0.18040   0.18521   0.20171   0.21382
     Eigenvalues ---    0.24626   0.24716   0.26678   0.30039   0.30452
     Eigenvalues ---    0.32341   0.34486   0.34966   0.36088   0.36107
     Eigenvalues ---    0.36229   0.36261   0.36288   0.36393   0.36939
     Eigenvalues ---    0.36964   0.36975   0.46862   0.47018   0.47565
     Eigenvalues ---    0.47990   0.49824   0.51452   0.56047   0.56299
     Eigenvalues ---    0.82858   0.85503   0.92849
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-3.01290168D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.73D-05 SmlDif=  1.00D-05
 RMS Error=  0.4349238997D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99629    0.00371
 Iteration  1 RMS(Cart)=  0.02014549 RMS(Int)=  0.00016607
 Iteration  2 RMS(Cart)=  0.00042301 RMS(Int)=  0.00000451
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000451
 ITry= 1 IFail=0 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87932   0.00006   0.00000   0.00062   0.00063   2.87994
    R2        2.05158   0.00003   0.00000   0.00013   0.00013   2.05171
    R3        2.04889  -0.00002   0.00000  -0.00009  -0.00009   2.04880
    R4        2.05150  -0.00005   0.00000  -0.00023  -0.00023   2.05126
    R5        2.86341  -0.00014   0.00001  -0.00025  -0.00024   2.86317
    R6        2.77784   0.00006   0.00000   0.00076   0.00076   2.77861
    R7        2.05760  -0.00009   0.00000  -0.00047  -0.00048   2.05712
    R8        2.30518  -0.00006   0.00000  -0.00011  -0.00011   2.30507
    R9        2.45955  -0.00007   0.00000   0.00008   0.00008   2.45963
   R10        3.80562  -0.00011  -0.00001  -0.00371  -0.00371   3.80191
   R11        1.81357   0.00004   0.00000   0.00005   0.00005   1.81362
   R12        1.91343  -0.00002   0.00000  -0.00006  -0.00006   1.91337
   R13        1.90694   0.00002   0.00000   0.00022   0.00022   1.90717
   R14        3.92552  -0.00003   0.00004   0.00334   0.00338   3.92891
   R15        2.05583  -0.00003   0.00000  -0.00035  -0.00035   2.05548
   R16        2.88306   0.00003   0.00000  -0.00002  -0.00002   2.88303
   R17        2.87364   0.00029   0.00000   0.00114   0.00113   2.87478
   R18        2.78202  -0.00001  -0.00001  -0.00085  -0.00086   2.78117
   R19        2.04900  -0.00003   0.00000  -0.00003  -0.00003   2.04897
   R20        2.05095  -0.00004   0.00000  -0.00003  -0.00004   2.05091
   R21        2.05183  -0.00003   0.00000  -0.00002  -0.00002   2.05181
   R22        1.91218   0.00002   0.00000   0.00019   0.00019   1.91237
   R23        2.28703   0.00001   0.00000   0.00002   0.00002   2.28706
   R24        2.48162   0.00015   0.00000  -0.00012  -0.00012   2.48149
   R25        1.90851   0.00011   0.00000   0.00024   0.00024   1.90875
   R26        3.86836  -0.00005  -0.00003  -0.00147  -0.00150   3.86686
   R27        1.81208   0.00006   0.00000   0.00005   0.00005   1.81213
   R28        4.31193  -0.00002   0.00002  -0.00051  -0.00049   4.31144
    A1        1.94623   0.00000   0.00000  -0.00054  -0.00054   1.94569
    A2        1.90004   0.00007   0.00000   0.00070   0.00070   1.90074
    A3        1.95343   0.00000   0.00001   0.00033   0.00034   1.95377
    A4        1.89846  -0.00002  -0.00001   0.00022   0.00022   1.89867
    A5        1.89995  -0.00004   0.00000  -0.00105  -0.00105   1.89890
    A6        1.86320  -0.00001   0.00000   0.00038   0.00038   1.86358
    A7        1.99650  -0.00007  -0.00001  -0.00337  -0.00338   1.99312
    A8        1.97881   0.00006  -0.00001  -0.00110  -0.00111   1.97770
    A9        1.90624   0.00003   0.00002   0.00096   0.00098   1.90723
   A10        1.86813  -0.00007  -0.00001  -0.00008  -0.00010   1.86803
   A11        1.83049   0.00003   0.00000   0.00257   0.00257   1.83305
   A12        1.87431   0.00003   0.00000   0.00157   0.00158   1.87589
   A13        2.11474   0.00010   0.00000   0.00116   0.00115   2.11588
   A14        2.09829  -0.00011   0.00000  -0.00050  -0.00050   2.09779
   A15        2.06954   0.00001   0.00000  -0.00052  -0.00053   2.06902
   A16        2.03408  -0.00002   0.00000   0.00118   0.00117   2.03525
   A17        1.98798  -0.00013   0.00001  -0.00018  -0.00017   1.98781
   A18        1.91968  -0.00007  -0.00002  -0.00251  -0.00253   1.91715
   A19        1.90956   0.00000   0.00001  -0.00050  -0.00050   1.90906
   A20        1.94207   0.00001  -0.00002   0.00066   0.00062   1.94269
   A21        1.84354   0.00003   0.00000  -0.00078  -0.00078   1.84276
   A22        1.84524   0.00000  -0.00005  -0.00300  -0.00305   1.84218
   A23        1.99931   0.00003   0.00008   0.00566   0.00574   2.00506
   A24        1.90388  -0.00003   0.00001  -0.00084  -0.00083   1.90305
   A25        1.83678   0.00006   0.00000   0.00100   0.00099   1.83777
   A26        1.88276  -0.00003  -0.00001  -0.00010  -0.00011   1.88265
   A27        1.98098   0.00001   0.00000   0.00146   0.00146   1.98244
   A28        1.95642   0.00009   0.00001   0.00043   0.00044   1.95686
   A29        1.89692  -0.00010   0.00000  -0.00198  -0.00198   1.89493
   A30        1.90240   0.00002   0.00001   0.00012   0.00012   1.90252
   A31        1.95851  -0.00007   0.00000  -0.00051  -0.00051   1.95800
   A32        1.93970   0.00007  -0.00001   0.00044   0.00043   1.94013
   A33        1.86637   0.00002   0.00000  -0.00026  -0.00026   1.86611
   A34        1.89897  -0.00002   0.00000  -0.00031  -0.00031   1.89865
   A35        1.89568  -0.00001   0.00000   0.00050   0.00050   1.89618
   A36        2.13990  -0.00015   0.00000  -0.00176  -0.00176   2.13814
   A37        2.06356   0.00026   0.00000   0.00178   0.00178   2.06534
   A38        2.07914  -0.00011   0.00000  -0.00006  -0.00006   2.07908
   A39        1.91585   0.00011   0.00000  -0.00135  -0.00135   1.91450
   A40        1.91066   0.00013   0.00000   0.00104   0.00104   1.91169
   A41        2.02664  -0.00047   0.00000  -0.00180  -0.00181   2.02483
   A42        1.84596  -0.00005   0.00000  -0.00103  -0.00103   1.84493
   A43        1.77828   0.00008   0.00001  -0.00233  -0.00233   1.77595
   A44        1.97310   0.00022  -0.00001   0.00500   0.00500   1.97810
   A45        1.98508   0.00028   0.00000   0.00115   0.00115   1.98624
   A46        1.38836  -0.00001  -0.00001  -0.00006  -0.00007   1.38829
   A47        1.63287  -0.00001   0.00001  -0.00147  -0.00145   1.63142
   A48        1.71531   0.00008   0.00005   0.00562   0.00566   1.72097
   A49        2.62235   0.00002  -0.00011   0.00427   0.00414   2.62650
   A50        1.61713  -0.00003  -0.00001  -0.00219  -0.00224   1.61489
   A51        3.10367   0.00007   0.00004   0.00556   0.00559   3.10926
   A52        2.98209  -0.00007  -0.00004  -0.00401  -0.00405   2.97804
    D1       -1.00906   0.00004   0.00011  -0.00063  -0.00052  -1.00958
    D2        1.13986  -0.00007   0.00009  -0.00438  -0.00429   1.13557
    D3       -3.05410   0.00003   0.00010  -0.00243  -0.00233  -3.05642
    D4       -3.10372   0.00002   0.00012  -0.00103  -0.00090  -3.10462
    D5       -0.95479  -0.00008   0.00010  -0.00478  -0.00468  -0.95947
    D6        1.13444   0.00002   0.00011  -0.00283  -0.00271   1.13172
    D7        1.12405  -0.00001   0.00012  -0.00214  -0.00202   1.12203
    D8       -3.01021  -0.00012   0.00010  -0.00589  -0.00580  -3.01601
    D9       -0.92098  -0.00002   0.00011  -0.00394  -0.00383  -0.92481
   D10        2.44169  -0.00005  -0.00002  -0.01441  -0.01443   2.42726
   D11       -0.73809  -0.00001  -0.00001  -0.01044  -0.01045  -0.74854
   D12        0.23412  -0.00002   0.00000  -0.01049  -0.01049   0.22363
   D13       -2.94566   0.00002   0.00001  -0.00652  -0.00651  -2.95217
   D14       -1.75348  -0.00003   0.00000  -0.01340  -0.01340  -1.76688
   D15        1.34992   0.00001   0.00001  -0.00943  -0.00942   1.34050
   D16       -0.55253   0.00009  -0.00014   0.00919   0.00905  -0.54348
   D17        1.46507   0.00009  -0.00015   0.00654   0.00640   1.47147
   D18       -2.59132   0.00013  -0.00005   0.01405   0.01399  -2.57732
   D19        1.66551  -0.00002  -0.00016   0.00396   0.00380   1.66931
   D20       -2.60007  -0.00002  -0.00017   0.00132   0.00115  -2.59892
   D21       -0.37327   0.00003  -0.00007   0.00882   0.00875  -0.36452
   D22       -2.65989   0.00000  -0.00016   0.00758   0.00742  -2.65248
   D23       -0.64229  -0.00001  -0.00017   0.00494   0.00477  -0.63752
   D24        1.58451   0.00004  -0.00007   0.01244   0.01237   1.59687
   D25        0.03937   0.00000   0.00008   0.00715   0.00724   0.04661
   D26       -3.06465  -0.00004   0.00008   0.00324   0.00332  -3.06133
   D27        0.05276  -0.00013  -0.00006  -0.01016  -0.01022   0.04254
   D28       -3.12604  -0.00009  -0.00005  -0.00625  -0.00631  -3.13235
   D29       -0.20667   0.00000  -0.00010  -0.00118  -0.00127  -0.20794
   D30       -2.83896  -0.00002   0.00002  -0.00600  -0.00597  -2.84493
   D31        0.32449  -0.00001   0.00009  -0.00470  -0.00461   0.31988
   D32       -2.65760   0.00006   0.00013  -0.00069  -0.00056  -2.65816
   D33        1.69836  -0.00006   0.00015  -0.01017  -0.01003   1.68832
   D34       -1.75922   0.00007   0.00016  -0.00022  -0.00007  -1.75929
   D35        1.54188   0.00014   0.00020   0.00378   0.00398   1.54586
   D36       -0.38536   0.00003   0.00022  -0.00569  -0.00549  -0.39084
   D37        2.50170   0.00002   0.00014  -0.00036  -0.00021   2.50150
   D38       -0.48038   0.00009   0.00018   0.00365   0.00384  -0.47654
   D39       -2.40762  -0.00002   0.00020  -0.00583  -0.00563  -2.41324
   D40       -1.13024   0.00004  -0.00001   0.00355   0.00354  -1.12670
   D41        0.93369   0.00004  -0.00001   0.00299   0.00298   0.93667
   D42        3.06019   0.00002  -0.00001   0.00359   0.00358   3.06377
   D43        3.11119  -0.00001  -0.00001   0.00196   0.00196   3.11314
   D44       -1.10807  -0.00002   0.00000   0.00140   0.00140  -1.10667
   D45        1.01843  -0.00004  -0.00001   0.00200   0.00200   1.02042
   D46        0.95375   0.00004  -0.00001   0.00314   0.00313   0.95688
   D47        3.01768   0.00003  -0.00001   0.00258   0.00257   3.02026
   D48       -1.13900   0.00002  -0.00001   0.00318   0.00317  -1.13583
   D49        1.84236  -0.00005  -0.00002  -0.01392  -0.01394   1.82842
   D50       -1.26199  -0.00001  -0.00003  -0.01265  -0.01267  -1.27466
   D51       -2.36024  -0.00004  -0.00002  -0.01348  -0.01349  -2.37373
   D52        0.81860   0.00000  -0.00002  -0.01221  -0.01223   0.80637
   D53       -0.17066   0.00001  -0.00001  -0.01339  -0.01340  -0.18406
   D54        3.00818   0.00004  -0.00001  -0.01212  -0.01213   2.99605
   D55        2.60284   0.00006   0.00001   0.03455   0.03456   2.63740
   D56        0.58387  -0.00002   0.00001   0.03596   0.03597   0.61984
   D57       -1.67608  -0.00005   0.00002   0.02950   0.02953  -1.64655
   D58        0.50651   0.00006   0.00000   0.03539   0.03539   0.54190
   D59       -1.51247  -0.00002   0.00000   0.03680   0.03680  -1.47567
   D60        2.51077  -0.00005   0.00001   0.03035   0.03036   2.54113
   D61       -1.69735   0.00006   0.00000   0.03468   0.03468  -1.66267
   D62        2.56686  -0.00002   0.00000   0.03608   0.03609   2.60295
   D63        0.30691  -0.00005   0.00001   0.02963   0.02964   0.33655
   D64       -0.02836  -0.00002  -0.00001  -0.00142  -0.00143  -0.02980
   D65       -3.13404   0.00002  -0.00002  -0.00016  -0.00017  -3.13421
   D66        1.49633  -0.00006   0.00004  -0.03854  -0.03850   1.45783
   D67       -2.12950  -0.00002  -0.00007  -0.03270  -0.03277  -2.16227
   D68       -2.70606  -0.00011   0.00005  -0.04270  -0.04265  -2.74871
   D69       -0.04870  -0.00007  -0.00006  -0.03686  -0.03692  -0.08562
   D70       -0.73319  -0.00003   0.00005  -0.04313  -0.04309  -0.77628
   D71        1.92417   0.00001  -0.00006  -0.03730  -0.03736   1.88681
         Item               Value     Threshold  Converged?
 Maximum Force            0.000473     0.000450     NO 
 RMS     Force            0.000082     0.000300     YES
 Maximum Displacement     0.105599     0.001800     NO 
 RMS     Displacement     0.020045     0.001200     NO 
 Predicted change in Energy=-1.428331D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:49:48 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.184391    2.221357   -0.955943
      2          6           0       -2.021201    1.590301   -0.200079
      3          1           0       -3.704768    1.490270   -1.567090
      4          1           0       -2.801149    3.005121   -1.599590
      5          1           0       -3.898564    2.688245   -0.284940
      6          6           0       -2.418128    0.439752    0.702303
      7          8           0       -1.734250   -0.567218    0.781125
      8          8           0       -3.485495    0.526196    1.442142
      9          1           0       -3.977225    1.341474    1.321328
     10          7           0       -0.953145    1.097126   -1.082145
     11          1           0       -1.580344    2.331166    0.464583
     12          1           0       -1.348214    0.792812   -1.963335
     13          1           0       -0.330928    1.857679   -1.312251
     14          1           0        2.652912    1.536532   -0.909884
     15          6           0        2.746683    0.553482   -0.453881
     16          1           0        4.442697   -0.041169   -1.616026
     17          1           0        4.892451    0.815833   -0.166286
     18          6           0        4.195037    0.087938   -0.568346
     19          1           0        2.176447   -1.300084   -1.111899
     20          8           0        1.197198    0.338229    1.365608
     21          6           0        2.275889    0.730488    0.981832
     22          7           0        1.816480   -0.354818   -1.143592
     23          1           0        1.771387   -0.112091   -2.123022
     24          8           0        3.057788    1.371725    1.819574
     25          1           0        4.344827   -0.856834   -0.054666
     26          1           0        3.889647    1.653161    1.434392
     27         29           0       -0.024278   -0.580518   -0.278826
     28         17           0        0.207357   -2.845939   -0.139086
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523999   0.000000
     3  H    1.085717   2.170972   0.000000
     4  H    1.084178   2.137444   1.764187   0.000000
     5  H    1.085483   2.176505   1.765392   1.741561   0.000000
     6  C    2.551677   1.515125   2.812325   3.467929   2.867414
     7  O    3.591165   2.387464   3.691925   4.423537   4.052011
     8  O    2.952126   2.444046   3.167491   3.983156   2.797838
     9  H    2.566854   2.490506   2.905052   3.561269   2.097636
    10  N    2.501655   1.470376   2.821552   2.706162   3.441321
    11  H    2.145441   1.088583   3.057446   2.491063   2.462404
    12  H    2.535178   2.048895   2.489337   2.671636   3.593600
    13  H    2.898529   2.040942   3.403340   2.738828   3.804371
    14  H    5.877518   4.728007   6.391725   5.690275   6.681230
    15  C    6.181546   4.885911   6.613472   6.172651   6.981766
    16  H    7.982932   6.815319   8.290288   7.858337   8.876831
    17  H    8.236167   6.956977   8.736663   8.126428   8.988991
    18  C    7.691403   6.405805   8.085230   7.649840   8.505780
    19  H    6.415875   5.177450   6.525485   6.599174   7.314123
    20  O    5.304158   3.791722   5.827279   5.647256   5.849246
    21  C    5.982669   4.538852   6.545420   6.133027   6.600106
    22  N    5.628552   4.404713   5.836769   5.728841   6.531404
    23  H    5.600606   4.580346   5.732790   5.558694   6.585497
    24  O    6.884052   5.470183   7.564106   6.977522   7.386003
    25  H    8.183929   6.821725   8.520111   8.268402   8.976308
    26  H    7.488562   6.132990   8.167653   7.469913   8.042619
    27  Cu   4.277302   2.950654   4.415177   4.723583   5.069018
    28  Cl   6.152129   4.964918   6.012205   6.739368   6.892536
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219791   0.000000
     8  O    1.301579   2.167800   0.000000
     9  H    1.904489   2.994305   0.959726   0.000000
    10  N    2.400535   2.617621   3.620881   3.870587   0.000000
    11  H    2.082268   2.919677   2.800560   2.731032   2.075717
    12  H    2.893957   3.087193   4.029432   4.242845   1.012513
    13  H    3.228831   3.497379   4.394408   4.527437   1.009230
    14  H    5.433002   5.150967   6.650777   6.998219   3.636812
    15  C    5.293861   4.781209   6.514268   6.998802   3.791964
    16  H    7.257881   6.646633   8.516485   9.024125   5.540384
    17  H    7.371597   6.835465   8.535860   9.008910   5.923591
    18  C    6.743313   6.116105   7.951396   8.481043   5.271265
    19  H    5.237220   4.406152   6.474257   7.125034   3.942315
    20  O    3.677072   3.123274   4.687089   5.270969   3.345355
    21  C    4.711312   4.219661   5.783352   6.292059   3.849817
    22  N    4.687277   4.044419   5.964322   6.520755   3.127737
    23  H    5.083210   4.575008   6.383777   6.857327   3.157326
    24  O    5.665909   5.272713   6.608474   7.052700   4.958121
    25  H    6.927604   6.143094   8.091177   8.716793   5.739529
    26  H    6.465008   6.081534   7.460752   7.873856   5.485870
    27  Cu   2.781022   2.011884   4.020768   4.677643   2.079088
    28  Cl   4.289157   3.131963   5.244876   6.097373   4.217094
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.883610   0.000000
    13  H    2.223145   1.610194   0.000000
    14  H    4.521180   4.203795   3.027926   0.000000
    15  C    4.767274   4.370802   3.451002   1.087712   0.000000
    16  H    6.799554   5.860955   5.146396   2.488193   2.140246
    17  H    6.677673   6.494292   5.448153   2.467363   2.180794
    18  C    6.281246   5.759382   4.916273   2.143180   1.525636
    19  H    5.457541   4.186692   4.037145   2.883438   2.047892
    20  O    3.535306   4.215167   3.437270   2.955147   2.399537
    21  C    4.207167   4.670334   3.650873   2.090560   1.521266
    22  N    4.619432   3.464725   3.087871   2.081211   1.471729
    23  H    4.888692   3.252116   2.992837   2.228620   2.044559
    24  O    4.926337   5.835957   4.639814   2.764240   2.436166
    25  H    6.748379   6.226963   5.550927   3.053223   2.168509
    26  H    5.596519   6.302375   5.039754   2.653063   2.466016
    27  Cu   3.384067   2.544880   2.665860   3.470948   2.999137
    28  Cl   5.510236   4.357544   4.877508   5.077491   4.254801
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743123   0.000000
    18  C    1.084269   1.085297   0.000000
    19  H    2.641003   3.570429   2.509335   0.000000
    20  O    4.423500   4.028610   3.576292   3.127466   0.000000
    21  C    3.469780   2.858646   2.549323   2.918359   1.210258
    22  N    2.686742   3.433242   2.486861   1.011982   2.675801
    23  H    2.719921   3.798803   2.886367   1.611760   3.564130
    24  O    3.964541   2.760189   2.940001   4.063109   2.176234
    25  H    1.764294   1.763566   1.085771   2.452771   3.654165
    26  H    3.532941   2.066133   2.560106   4.259144   2.997175
    27  Cu   4.693918   5.112405   4.281738   2.460686   2.245054
    28  Cl   5.290198   5.946379   4.969255   2.685768   3.658253
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.430302   0.000000
    23  H    3.256467   1.010066   0.000000
    24  O    1.313150   3.647211   4.404611   0.000000
    25  H    2.806140   2.798271   3.384573   3.183664   0.000000
    26  H    1.913204   3.869884   4.500926   0.958937   2.953736
    27  Cu   2.932365   2.046252   2.616275   4.208761   4.383569
    28  Cl   4.280901   3.131133   3.722380   5.454356   4.591550
                   26         27         28
    26  H    0.000000
    27  Cu   4.821125   0.000000
    28  Cl   6.023039   2.281515   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.16D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.594159   -1.555716    1.197055
      2          6           0       -2.354761   -1.195564    0.386649
      3          1           0       -3.992645   -0.691337    1.719395
      4          1           0       -3.329162   -2.312844    1.926422
      5          1           0       -4.376266   -1.979869    0.575223
      6          6           0       -2.579691   -0.104572   -0.640359
      7          8           0       -1.751567    0.772108   -0.823478
      8          8           0       -3.653703   -0.109022   -1.375605
      9          1           0       -4.262484   -0.821937   -1.170148
     10          7           0       -1.217203   -0.776036    1.218492
     11          1           0       -2.036783   -2.063377   -0.188506
     12          1           0       -1.554444   -0.320135    2.057305
     13          1           0       -0.715794   -1.592164    1.536406
     14          1           0        2.278903   -1.773720    1.127554
     15          6           0        2.517124   -0.872545    0.566972
     16          1           0        4.292989   -0.417767    1.671569
     17          1           0        4.595850   -1.487466    0.328997
     18          6           0        4.020224   -0.622389    0.642313
     19          1           0        2.240084    1.107137    1.011912
     20          8           0        1.003737   -0.626402   -1.278793
     21          6           0        2.013441   -1.133097   -0.844646
     22          7           0        1.741095    0.236734    1.144264
     23          1           0        1.667531    0.113014    2.144022
     24          8           0        2.682233   -1.973850   -1.599770
     25          1           0        4.307543    0.226336    0.029115
     26          1           0        3.464802   -2.334084   -1.178607
     27         29           0       -0.050952    0.642471    0.243658
     28         17           0        0.520681    2.817194   -0.142517
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7079785      0.3458462      0.2908546
 Leave Link  202 at Mon Jul 26 21:49:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.9382182223 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.72D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    295.520 Ang**2
 GePol: Cavity volume                                =    304.974 Ang**3
 Leave Link  301 at Mon Jul 26 21:49:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:49:49 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:49:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001708   -0.000881   -0.001030 Ang=   0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04861076990    
 Leave Link  401 at Mon Jul 26 21:49:51 2021, MaxMem=  4294967296 cpu:        37.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2182.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   1928    314.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.30D-13 for   1608   1607.
 E= -2747.58417756021    
 DIIS: error= 2.79D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58417756021     IErMin= 1 ErrMin= 2.79D-03
 ErrMax= 2.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.26D-04 MaxDP=1.02D-01              OVMax= 5.36D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.83D-04    CP:  9.94D-01
 E= -2747.58513814808     Delta-E=       -0.000960587867 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58513814808     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-05 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.250D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.250D-01 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=9.94D-03 DE=-9.61D-04 OVMax= 1.20D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.34D-05    CP:  9.94D-01  1.04D+00
 E= -2747.58517384501     Delta-E=       -0.000035696933 Rises=F Damp=F
 DIIS: error= 3.80D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58517384501     IErMin= 3 ErrMin= 3.80D-05
 ErrMax= 3.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 6.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.741D-02 0.114D+00 0.894D+00
 Coeff:     -0.741D-02 0.114D+00 0.894D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.06D-05 MaxDP=7.88D-03 DE=-3.57D-05 OVMax= 6.34D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  9.94D-01  1.06D+00  1.17D+00
 E= -2747.58517653204     Delta-E=       -0.000002687024 Rises=F Damp=F
 DIIS: error= 4.22D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58517653204     IErMin= 3 ErrMin= 3.80D-05
 ErrMax= 4.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 1.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-03-0.115D+00 0.476D+00 0.639D+00
 Coeff:      0.290D-03-0.115D+00 0.476D+00 0.639D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=2.55D-03 DE=-2.69D-06 OVMax= 4.47D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.87D-06    CP:  9.94D-01  1.05D+00  1.24D+00  7.43D-01
 E= -2747.58517861812     Delta-E=       -0.000002086082 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58517861812     IErMin= 5 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 7.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-03-0.449D-01 0.133D+00 0.221D+00 0.690D+00
 Coeff:      0.358D-03-0.449D-01 0.133D+00 0.221D+00 0.690D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.01D-06 MaxDP=7.01D-04 DE=-2.09D-06 OVMax= 3.74D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.35D-06    CP:  9.94D-01  1.05D+00  1.24D+00  7.50D-01  1.16D+00
 E= -2747.58517914473     Delta-E=       -0.000000526606 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58517914473     IErMin= 6 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 5.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.446D-01-0.201D+00-0.260D+00 0.177D+00 0.124D+01
 Coeff:     -0.370D-04 0.446D-01-0.201D+00-0.260D+00 0.177D+00 0.124D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.52D-03 DE=-5.27D-07 OVMax= 7.87D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  9.94D-01  1.05D+00  1.25D+00  8.65D-01  1.87D+00
                    CP:  1.80D+00
 E= -2747.58518006867     Delta-E=       -0.000000923943 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58518006867     IErMin= 7 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-03 0.476D-01-0.142D+00-0.235D+00-0.650D+00 0.104D+00
 Coeff-Com:  0.188D+01
 Coeff:     -0.353D-03 0.476D-01-0.142D+00-0.235D+00-0.650D+00 0.104D+00
 Coeff:      0.188D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.24D-03 DE=-9.24D-07 OVMax= 1.51D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.76D-06    CP:  9.94D-01  1.06D+00  1.22D+00  9.96D-01  3.00D+00
                    CP:  3.00D+00  2.13D+00
 E= -2747.58518139263     Delta-E=       -0.000001323957 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58518139263     IErMin= 8 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-04-0.257D-01 0.139D+00 0.161D+00-0.374D+00-0.112D+01
 Coeff-Com:  0.574D+00 0.165D+01
 Coeff:     -0.843D-04-0.257D-01 0.139D+00 0.161D+00-0.374D+00-0.112D+01
 Coeff:      0.574D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=2.59D-03 DE=-1.32D-06 OVMax= 1.90D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  9.94D-01  1.07D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58518224778     Delta-E=       -0.000000855153 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58518224778     IErMin= 9 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.766D-04-0.253D-01 0.989D-01 0.135D+00 0.488D-01-0.489D+00
 Coeff-Com: -0.356D+00 0.678D+00 0.909D+00
 Coeff:      0.766D-04-0.253D-01 0.989D-01 0.135D+00 0.488D-01-0.489D+00
 Coeff:     -0.356D+00 0.678D+00 0.909D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.35D-06 MaxDP=1.12D-03 DE=-8.55D-07 OVMax= 7.01D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.51D-06    CP:  9.94D-01  1.07D+00  1.17D+00  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2747.58518233860     Delta-E=       -0.000000090823 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58518233860     IErMin=10 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-04-0.543D-02 0.160D-01 0.255D-01 0.646D-01-0.221D-01
 Coeff-Com: -0.195D+00 0.186D-01 0.312D+00 0.786D+00
 Coeff:      0.375D-04-0.543D-02 0.160D-01 0.255D-01 0.646D-01-0.221D-01
 Coeff:     -0.195D+00 0.186D-01 0.312D+00 0.786D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.44D-04 DE=-9.08D-08 OVMax= 1.04D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.59D+00  1.13D+00
 E= -2747.58518234345     Delta-E=       -0.000000004845 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58518234345     IErMin=11 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-05 0.344D-02-0.150D-01-0.196D-01 0.923D-02 0.904D-01
 Coeff-Com:  0.147D-01-0.131D+00-0.914D-01 0.244D+00 0.895D+00
 Coeff:     -0.417D-05 0.344D-02-0.150D-01-0.196D-01 0.923D-02 0.904D-01
 Coeff:      0.147D-01-0.131D+00-0.914D-01 0.244D+00 0.895D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.73D-04 DE=-4.84D-09 OVMax= 3.20D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.17D+00
                    CP:  9.49D-01
 E= -2747.58518234567     Delta-E=       -0.000000002228 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58518234567     IErMin=12 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-04 0.285D-02-0.107D-01-0.150D-01-0.971D-02 0.475D-01
 Coeff-Com:  0.519D-01-0.686D-01-0.112D+00-0.549D-01 0.416D+00 0.753D+00
 Coeff:     -0.100D-04 0.285D-02-0.107D-01-0.150D-01-0.971D-02 0.475D-01
 Coeff:      0.519D-01-0.686D-01-0.112D+00-0.549D-01 0.416D+00 0.753D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=3.07D-05 DE=-2.23D-09 OVMax= 1.51D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.16D+00
                    CP:  1.23D+00  9.80D-01
 E= -2747.58518234713     Delta-E=       -0.000000001452 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58518234713     IErMin=13 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-06-0.364D-02 0.169D-01 0.215D-01-0.190D-01-0.115D+00
 Coeff-Com:  0.832D-02 0.165D+00 0.727D-01-0.403D+00-0.107D+01 0.281D+00
 Coeff-Com:  0.204D+01
 Coeff:      0.763D-06-0.364D-02 0.169D-01 0.215D-01-0.190D-01-0.115D+00
 Coeff:      0.832D-02 0.165D+00 0.727D-01-0.403D+00-0.107D+01 0.281D+00
 Coeff:      0.204D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=2.34D-04 DE=-1.45D-09 OVMax= 5.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00  1.13D+00
                    CP:  1.23D+00  2.07D+00  2.45D+00
 E= -2747.58518235070     Delta-E=       -0.000000003575 Rises=F Damp=F
 DIIS: error= 7.85D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58518235070     IErMin=14 ErrMin= 7.85D-07
 ErrMax= 7.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 7.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-05-0.372D-02 0.151D-01 0.205D-01 0.153D-02-0.818D-01
 Coeff-Com: -0.421D-01 0.120D+00 0.122D+00-0.114D+00-0.759D+00-0.511D+00
 Coeff-Com:  0.877D+00 0.136D+01
 Coeff:      0.870D-05-0.372D-02 0.151D-01 0.205D-01 0.153D-02-0.818D-01
 Coeff:     -0.421D-01 0.120D+00 0.122D+00-0.114D+00-0.759D+00-0.511D+00
 Coeff:      0.877D+00 0.136D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=2.08D-04 DE=-3.58D-09 OVMax= 5.20D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  1.09D+00
                    CP:  1.37D+00  2.82D+00  3.00D+00  1.94D+00
 E= -2747.58518235257     Delta-E=       -0.000000001870 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58518235257     IErMin=15 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-05-0.352D-03 0.533D-03 0.135D-02 0.942D-02 0.739D-02
 Coeff-Com: -0.271D-01-0.726D-02 0.324D-01 0.108D+00 0.658D-01-0.382D+00
 Coeff-Com: -0.423D+00 0.699D+00 0.916D+00
 Coeff:      0.404D-05-0.352D-03 0.533D-03 0.135D-02 0.942D-02 0.739D-02
 Coeff:     -0.271D-01-0.726D-02 0.324D-01 0.108D+00 0.658D-01-0.382D+00
 Coeff:     -0.423D+00 0.699D+00 0.916D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.75D-07 MaxDP=1.41D-04 DE=-1.87D-09 OVMax= 2.61D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  9.94D-01  1.07D+00  1.17D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00  1.06D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  2.61D+00  1.65D+00
 E= -2747.58518235306     Delta-E=       -0.000000000492 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58518235306     IErMin=16 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-06 0.915D-03-0.414D-02-0.527D-02 0.424D-02 0.267D-01
 Coeff-Com: -0.510D-03-0.378D-01-0.198D-01 0.816D-01 0.244D+00-0.278D-01
 Coeff-Com: -0.434D+00-0.803D-01 0.406D+00 0.846D+00
 Coeff:     -0.652D-06 0.915D-03-0.414D-02-0.527D-02 0.424D-02 0.267D-01
 Coeff:     -0.510D-03-0.378D-01-0.198D-01 0.816D-01 0.244D+00-0.278D-01
 Coeff:     -0.434D+00-0.803D-01 0.406D+00 0.846D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.28D-05 DE=-4.92D-10 OVMax= 8.54D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.41D-08    CP:  9.94D-01  1.07D+00  1.17D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00  1.05D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  2.89D+00  1.98D+00
                    CP:  1.30D+00
 E= -2747.58518235303     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 4.17D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58518235306     IErMin=17 ErrMin= 4.17D-08
 ErrMax= 4.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-06 0.357D-03-0.145D-02-0.193D-02 0.120D-03 0.739D-02
 Coeff-Com:  0.409D-02-0.114D-01-0.113D-01 0.116D-01 0.692D-01 0.481D-01
 Coeff-Com: -0.804D-01-0.128D+00-0.523D-02 0.273D+00 0.826D+00
 Coeff:     -0.843D-06 0.357D-03-0.145D-02-0.193D-02 0.120D-03 0.739D-02
 Coeff:      0.409D-02-0.114D-01-0.113D-01 0.116D-01 0.692D-01 0.481D-01
 Coeff:     -0.804D-01-0.128D+00-0.523D-02 0.273D+00 0.826D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.78D-08 MaxDP=1.31D-05 DE= 3.00D-11 OVMax= 1.76D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  9.94D-01  1.07D+00  1.17D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00  1.05D+00
                    CP:  1.18D+00  3.00D+00  3.00D+00  2.98D+00  2.07D+00
                    CP:  1.42D+00  1.41D+00
 E= -2747.58518235316     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58518235316     IErMin=18 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 4.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-06-0.224D-03 0.990D-03 0.129D-02-0.868D-03-0.641D-02
 Coeff-Com: -0.609D-04 0.885D-02 0.507D-02-0.173D-01-0.578D-01 0.439D-02
 Coeff-Com:  0.954D-01 0.288D-01-0.907D-01-0.202D+00-0.583D-01 0.129D+01
 Coeff:      0.208D-06-0.224D-03 0.990D-03 0.129D-02-0.868D-03-0.641D-02
 Coeff:     -0.609D-04 0.885D-02 0.507D-02-0.173D-01-0.578D-01 0.439D-02
 Coeff:      0.954D-01 0.288D-01-0.907D-01-0.202D+00-0.583D-01 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.44D-08 MaxDP=1.14D-05 DE=-1.22D-10 OVMax= 1.45D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  9.94D-01  1.07D+00  1.17D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00  1.05D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.56D+00  1.70D+00  1.77D+00
 E= -2747.58518235309     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58518235316     IErMin=19 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-06-0.806D-04 0.320D-03 0.429D-03 0.570D-04-0.150D-02
 Coeff-Com: -0.114D-02 0.234D-02 0.276D-02-0.180D-02-0.132D-01-0.192D-01
 Coeff-Com:  0.177D-01 0.336D-01 0.152D-01-0.635D-01-0.257D+00-0.106D+00
 Coeff-Com:  0.139D+01
 Coeff:      0.224D-06-0.806D-04 0.320D-03 0.429D-03 0.570D-04-0.150D-02
 Coeff:     -0.114D-02 0.234D-02 0.276D-02-0.180D-02-0.132D-01-0.192D-01
 Coeff:      0.177D-01 0.336D-01 0.152D-01-0.635D-01-0.257D+00-0.106D+00
 Coeff:      0.139D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.73D-08 MaxDP=4.99D-06 DE= 6.91D-11 OVMax= 1.42D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  9.94D-01  1.07D+00  1.17D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00  1.05D+00
                    CP:  1.14D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.62D+00  1.91D+00  2.27D+00  2.01D+00
 E= -2747.58518235306     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58518235316     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-06 0.189D-03-0.847D-03-0.110D-02 0.886D-03 0.569D-02
 Coeff-Com: -0.368D-03-0.779D-02-0.389D-02 0.166D-01 0.519D-01-0.112D-01
 Coeff-Com: -0.889D-01-0.155D-01 0.978D-01 0.180D+00-0.508D-01-0.135D+01
 Coeff-Com:  0.452D+00 0.172D+01
 Coeff:     -0.114D-06 0.189D-03-0.847D-03-0.110D-02 0.886D-03 0.569D-02
 Coeff:     -0.368D-03-0.779D-02-0.389D-02 0.166D-01 0.519D-01-0.112D-01
 Coeff:     -0.889D-01-0.155D-01 0.978D-01 0.180D+00-0.508D-01-0.135D+01
 Coeff:      0.452D+00 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.76D-08 MaxDP=1.01D-05 DE= 3.00D-11 OVMax= 2.52D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58518235320     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58518235320     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 7.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-04-0.330D-03-0.426D-03 0.143D-03 0.175D-02 0.626D-03
 Coeff-Com: -0.266D-02-0.222D-02 0.412D-02 0.156D-01 0.130D-01-0.277D-01
 Coeff-Com: -0.246D-01 0.510D-02 0.757D-01 0.175D+00-0.143D+00-0.971D+00
 Coeff-Com:  0.331D+00 0.155D+01
 Coeff:      0.776D-04-0.330D-03-0.426D-03 0.143D-03 0.175D-02 0.626D-03
 Coeff:     -0.266D-02-0.222D-02 0.412D-02 0.156D-01 0.130D-01-0.277D-01
 Coeff:     -0.246D-01 0.510D-02 0.757D-01 0.175D+00-0.143D+00-0.971D+00
 Coeff:      0.331D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.16D-05 DE=-1.45D-10 OVMax= 2.39D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.19D-08    CP:  1.00D+00
 E= -2747.58518235317     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 8.04D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58518235320     IErMin=20 ErrMin= 8.04D-09
 ErrMax= 8.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-14 BMatP= 3.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04 0.184D-04-0.189D-03-0.439D-03 0.525D-03 0.491D-03
 Coeff-Com: -0.173D-03-0.258D-02-0.490D-02 0.296D-02 0.167D-01-0.673D-02
 Coeff-Com: -0.213D-01-0.330D-01 0.569D-01 0.374D+00-0.254D+00-0.541D+00
 Coeff-Com:  0.121D+00 0.129D+01
 Coeff:      0.162D-04 0.184D-04-0.189D-03-0.439D-03 0.525D-03 0.491D-03
 Coeff:     -0.173D-03-0.258D-02-0.490D-02 0.296D-02 0.167D-01-0.673D-02
 Coeff:     -0.213D-01-0.330D-01 0.569D-01 0.374D+00-0.254D+00-0.541D+00
 Coeff:      0.121D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=3.67D-06 DE= 3.27D-11 OVMax= 1.16D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.14D-09    CP:  1.00D+00  1.37D+00
 E= -2747.58518235318     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.10D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58518235320     IErMin=20 ErrMin= 2.10D-09
 ErrMax= 2.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 7.99D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-05 0.423D-06 0.316D-04-0.578D-04 0.176D-04 0.909D-04
 Coeff-Com: -0.907D-04-0.183D-03-0.291D-02 0.188D-02 0.338D-02 0.200D-02
 Coeff-Com: -0.965D-02-0.336D-01 0.136D-01 0.201D+00-0.660D-01-0.332D+00
 Coeff-Com:  0.593D-01 0.116D+01
 Coeff:     -0.150D-05 0.423D-06 0.316D-04-0.578D-04 0.176D-04 0.909D-04
 Coeff:     -0.907D-04-0.183D-03-0.291D-02 0.188D-02 0.338D-02 0.200D-02
 Coeff:     -0.965D-02-0.336D-01 0.136D-01 0.201D+00-0.660D-01-0.332D+00
 Coeff:      0.593D-01 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.89D-06 DE=-1.55D-11 OVMax= 2.75D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.95D-09    CP:  1.00D+00  1.48D+00  1.09D+00
 E= -2747.58518235316     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 8.45D-10 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58518235320     IErMin=20 ErrMin= 8.45D-10
 ErrMax= 8.45D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-15 BMatP= 1.18D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.47D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.47D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.59D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.60D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.723D-04 0.691D-04-0.136D-03-0.130D-02 0.143D-02 0.171D-02
 Coeff-Com:  0.159D-02-0.123D-01-0.365D-01 0.624D-01 0.531D-01-0.717D-01
 Coeff-Com: -0.168D+00 0.207D+00 0.963D+00
 Coeff:      0.723D-04 0.691D-04-0.136D-03-0.130D-02 0.143D-02 0.171D-02
 Coeff:      0.159D-02-0.123D-01-0.365D-01 0.624D-01 0.531D-01-0.717D-01
 Coeff:     -0.168D+00 0.207D+00 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.98D-09 MaxDP=4.92D-07 DE= 2.18D-11 OVMax= 5.14D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58518235     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739145082003D+03 PE=-9.632920250162D+03 EE= 2.583251767583D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:53:23 2021, MaxMem=  4294967296 cpu:      3364.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12401135D+03


 **** Warning!!: The largest beta MO coefficient is  0.12447143D+03

 Leave Link  801 at Mon Jul 26 21:53:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:53:24 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:53:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:57:47 2021, MaxMem=  4294967296 cpu:      4203.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.19D+00 5.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-03 6.55D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-05 5.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-07 3.74D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-09 5.10D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-11 4.02D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-13 3.02D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.77D-15 3.21D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.82D-16 1.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:14:58 2021, MaxMem=  4294967296 cpu:     16489.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Mon Jul 26 22:15:07 2021, MaxMem=  4294967296 cpu:       140.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:15:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:18:41 2021, MaxMem=  4294967296 cpu:      3409.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.11859001D-01-6.14097357D+00 4.13180355D+00
 Polarizability= 1.70670087D+02 3.87919145D+00 1.58226043D+02
                 5.72373328D+00-3.91608978D+00 1.37361405D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005158    0.000019216    0.000001961
      2        6           0.000008637   -0.000048642   -0.000053236
      3        1          -0.000000446    0.000013207   -0.000005144
      4        1           0.000010162   -0.000001195   -0.000014287
      5        1           0.000003947    0.000028759   -0.000003626
      6        6          -0.000026210   -0.000007419    0.000018577
      7        8          -0.000009523    0.000012693    0.000015831
      8        8           0.000002326    0.000029787    0.000013193
      9        1          -0.000007684   -0.000010979    0.000000734
     10        7          -0.000030326    0.000011765    0.000002374
     11        1           0.000009097    0.000005778   -0.000002517
     12        1           0.000017970   -0.000023210   -0.000014868
     13        1           0.000095119    0.000000146    0.000023237
     14        1          -0.000114793    0.000040990   -0.000029338
     15        6           0.000030604   -0.000052061    0.000058594
     16        1           0.000009747   -0.000015072   -0.000000877
     17        1           0.000011350   -0.000004203    0.000002091
     18        6           0.000008618    0.000012534    0.000018340
     19        1          -0.000025191   -0.000017855   -0.000039943
     20        8          -0.000006458   -0.000019288   -0.000025969
     21        6          -0.000016418    0.000002155   -0.000047344
     22        7           0.000042336   -0.000074718    0.000088366
     23        1          -0.000048637    0.000097203    0.000003900
     24        8           0.000016803    0.000000303   -0.000003396
     25        1          -0.000001828   -0.000009893    0.000019350
     26        1          -0.000014110   -0.000009197   -0.000034974
     27       29           0.000027970    0.000014750    0.000003753
     28       17           0.000001781    0.000004447    0.000005220
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000114793 RMS     0.000031259
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 22:18:41 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000196364 RMS     0.000042986
 Search for a local minimum.
 Step number  14 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42986D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.71D-05 DEPred=-1.43D-05 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 1.50D-01 DXNew= 2.0182D+00 4.5064D-01
 Trust test= 1.20D+00 RLast= 1.50D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---   -0.00047   0.00116   0.00243   0.00331   0.00386
     Eigenvalues ---    0.00487   0.00546   0.01137   0.01278   0.01312
     Eigenvalues ---    0.01702   0.01963   0.01993   0.02643   0.03306
     Eigenvalues ---    0.03809   0.03957   0.04032   0.04240   0.04434
     Eigenvalues ---    0.04550   0.04779   0.04804   0.04834   0.04877
     Eigenvalues ---    0.05001   0.05334   0.05777   0.05894   0.06039
     Eigenvalues ---    0.06239   0.07241   0.07358   0.08646   0.08846
     Eigenvalues ---    0.09568   0.11669   0.13153   0.13208   0.13518
     Eigenvalues ---    0.13759   0.14487   0.15424   0.16521   0.17385
     Eigenvalues ---    0.17457   0.17982   0.18396   0.20091   0.21385
     Eigenvalues ---    0.24618   0.24682   0.26652   0.30029   0.30467
     Eigenvalues ---    0.32313   0.34507   0.34812   0.36087   0.36125
     Eigenvalues ---    0.36224   0.36272   0.36293   0.36403   0.36872
     Eigenvalues ---    0.36974   0.36981   0.46866   0.46934   0.47639
     Eigenvalues ---    0.47966   0.49762   0.51431   0.56036   0.56295
     Eigenvalues ---    0.82881   0.84350   0.92505
 Eigenvalue     1 is  -4.72D-04 should be greater than     0.000000 Eigenvector:
                          D66       D68       D70       D67       D69
   1                   -0.36081  -0.33811  -0.33159  -0.20982  -0.18712
                          D71       D63       D60       D57       A49
   1                   -0.18060   0.17654   0.17318   0.17238   0.16001
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.83409521D-04 EMin=-4.71676346D-04
 I=     1 Eig=   -4.72D-04 Dot1=  4.50D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.50D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.85D-05.
 Quintic linear search produced a step of -0.09386.
 Iteration  1 RMS(Cart)=  0.12724269 RMS(Int)=  0.00457225
 Iteration  2 RMS(Cart)=  0.00906007 RMS(Int)=  0.00028366
 Iteration  3 RMS(Cart)=  0.00003362 RMS(Int)=  0.00028313
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00028313
 ITry= 1 IFail=0 DXMaxC= 4.70D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87994   0.00001  -0.00006   0.00167   0.00161   2.88156
    R2        2.05171   0.00000  -0.00001   0.00034   0.00033   2.05203
    R3        2.04880   0.00001   0.00001  -0.00002  -0.00001   2.04879
    R4        2.05126   0.00001   0.00002  -0.00042  -0.00040   2.05087
    R5        2.86317   0.00006   0.00002  -0.00163  -0.00121   2.86196
    R6        2.77861  -0.00003  -0.00007   0.00094   0.00090   2.77950
    R7        2.05712   0.00000   0.00004  -0.00055  -0.00050   2.05662
    R8        2.30507   0.00003   0.00001   0.00019   0.00049   2.30556
    R9        2.45963   0.00001  -0.00001  -0.00008  -0.00008   2.45955
   R10        3.80191   0.00002   0.00035  -0.00791  -0.00769   3.79422
   R11        1.81362  -0.00001   0.00000   0.00012   0.00012   1.81373
   R12        1.91337   0.00001   0.00001  -0.00031  -0.00030   1.91307
   R13        1.90717   0.00005  -0.00002   0.00020   0.00018   1.90735
   R14        3.92891  -0.00009  -0.00032   0.00499   0.00432   3.93323
   R15        2.05548   0.00006   0.00003   0.00196   0.00200   2.05748
   R16        2.88303   0.00002   0.00000   0.00088   0.00088   2.88392
   R17        2.87478  -0.00010  -0.00011   0.00234   0.00223   2.87701
   R18        2.78117  -0.00008   0.00008  -0.00504  -0.00496   2.77620
   R19        2.04897   0.00001   0.00000   0.00004   0.00004   2.04901
   R20        2.05091   0.00001   0.00000   0.00018   0.00018   2.05109
   R21        2.05181   0.00001   0.00000   0.00056   0.00056   2.05237
   R22        1.91237   0.00000  -0.00002   0.00002   0.00000   1.91237
   R23        2.28706   0.00000   0.00000  -0.00044  -0.00044   2.28662
   R24        2.48149  -0.00003   0.00001  -0.00045  -0.00044   2.48105
   R25        1.90875   0.00002  -0.00002   0.00066   0.00063   1.90938
   R26        3.86686  -0.00008   0.00014  -0.00759  -0.00745   3.85941
   R27        1.81213   0.00000   0.00000  -0.00026  -0.00027   1.81186
   R28        4.31144   0.00000   0.00005  -0.01761  -0.01757   4.29387
    A1        1.94569   0.00001   0.00005  -0.00188  -0.00183   1.94386
    A2        1.90074  -0.00001  -0.00007   0.00173   0.00166   1.90240
    A3        1.95377   0.00001  -0.00003   0.00021   0.00017   1.95394
    A4        1.89867  -0.00001  -0.00002   0.00068   0.00066   1.89933
    A5        1.89890   0.00000   0.00010  -0.00257  -0.00247   1.89643
    A6        1.86358   0.00000  -0.00004   0.00203   0.00200   1.86557
    A7        1.99312   0.00004   0.00032  -0.00979  -0.00946   1.98367
    A8        1.97770  -0.00001   0.00010  -0.00352  -0.00332   1.97438
    A9        1.90723  -0.00001  -0.00009   0.00162   0.00150   1.90872
   A10        1.86803   0.00000   0.00001   0.00317   0.00296   1.87100
   A11        1.83305  -0.00001  -0.00024   0.00531   0.00514   1.83819
   A12        1.87589  -0.00001  -0.00015   0.00464   0.00450   1.88038
   A13        2.11588  -0.00002  -0.00011   0.00502   0.00486   2.12074
   A14        2.09779   0.00003   0.00005  -0.00411  -0.00405   2.09375
   A15        2.06902  -0.00001   0.00005  -0.00065  -0.00058   2.06843
   A16        2.03525  -0.00002  -0.00011   0.00342   0.00256   2.03780
   A17        1.98781   0.00002   0.00002  -0.00193  -0.00191   1.98590
   A18        1.91715   0.00001   0.00024  -0.00372  -0.00333   1.91382
   A19        1.90906   0.00002   0.00005  -0.00415  -0.00368   1.90538
   A20        1.94269   0.00002  -0.00006   0.00720   0.00617   1.94886
   A21        1.84276   0.00001   0.00007   0.00088   0.00079   1.84356
   A22        1.84218  -0.00001   0.00029  -0.00291  -0.00229   1.83989
   A23        2.00506  -0.00006  -0.00054   0.00208   0.00180   2.00686
   A24        1.90305   0.00003   0.00008   0.00169   0.00176   1.90481
   A25        1.83777   0.00001  -0.00009   0.00714   0.00703   1.84480
   A26        1.88265  -0.00007   0.00001  -0.00733  -0.00731   1.87534
   A27        1.98244  -0.00002  -0.00014  -0.00114  -0.00127   1.98116
   A28        1.95686   0.00010  -0.00004   0.00369   0.00365   1.96051
   A29        1.89493  -0.00005   0.00019  -0.00424  -0.00405   1.89088
   A30        1.90252   0.00002  -0.00001   0.00111   0.00110   1.90362
   A31        1.95800   0.00001   0.00005   0.00048   0.00053   1.95852
   A32        1.94013  -0.00001  -0.00004  -0.00155  -0.00159   1.93854
   A33        1.86611  -0.00001   0.00002  -0.00075  -0.00073   1.86539
   A34        1.89865   0.00000   0.00003  -0.00113  -0.00110   1.89755
   A35        1.89618   0.00000  -0.00005   0.00182   0.00177   1.89795
   A36        2.13814   0.00000   0.00017  -0.00265  -0.00248   2.13565
   A37        2.06534  -0.00007  -0.00017   0.00023   0.00007   2.06541
   A38        2.07908   0.00007   0.00001   0.00245   0.00246   2.08154
   A39        1.91450   0.00010   0.00013   0.00586   0.00599   1.92050
   A40        1.91169   0.00000  -0.00010  -0.00151  -0.00171   1.90998
   A41        2.02483  -0.00014   0.00017  -0.00713  -0.00703   2.01780
   A42        1.84493   0.00000   0.00010  -0.00060  -0.00046   1.84447
   A43        1.77595   0.00005   0.00022   0.01497   0.01521   1.79117
   A44        1.97810   0.00002  -0.00047  -0.00912  -0.00966   1.96844
   A45        1.98624  -0.00007  -0.00011  -0.00293  -0.00303   1.98320
   A46        1.38829   0.00002   0.00001   0.00374   0.00399   1.39228
   A47        1.63142   0.00001   0.00014  -0.00001   0.00304   1.63446
   A48        1.72097  -0.00020  -0.00053  -0.03559  -0.03607   1.68490
   A49        2.62650   0.00004  -0.00039   0.09601   0.09554   2.72203
   A50        1.61489   0.00014   0.00021   0.00097   0.00156   1.61644
   A51        3.10926  -0.00017  -0.00052  -0.03185  -0.03207   3.07719
   A52        2.97804   0.00001   0.00038   0.03273   0.03323   3.01127
    D1       -1.00958  -0.00001   0.00005   0.00789   0.00799  -1.00159
    D2        1.13557   0.00001   0.00040   0.00146   0.00182   1.13739
    D3       -3.05642  -0.00001   0.00022   0.00620   0.00640  -3.05002
    D4       -3.10462   0.00000   0.00008   0.00709   0.00723  -3.09739
    D5       -0.95947   0.00002   0.00044   0.00066   0.00105  -0.95841
    D6        1.13172   0.00000   0.00025   0.00540   0.00564   1.13736
    D7        1.12203   0.00000   0.00019   0.00336   0.00361   1.12563
    D8       -3.01601   0.00003   0.00054  -0.00307  -0.00257  -3.01858
    D9       -0.92481   0.00000   0.00036   0.00166   0.00201  -0.92280
   D10        2.42726   0.00001   0.00135  -0.04253  -0.04122   2.38604
   D11       -0.74854   0.00000   0.00098  -0.03314  -0.03214  -0.78068
   D12        0.22363   0.00000   0.00098  -0.03347  -0.03254   0.19109
   D13       -2.95217  -0.00001   0.00061  -0.02408  -0.02346  -2.97563
   D14       -1.76688   0.00001   0.00126  -0.04250  -0.04130  -1.80818
   D15        1.34050   0.00000   0.00088  -0.03312  -0.03222   1.30828
   D16       -0.54348  -0.00003  -0.00085   0.06593   0.06498  -0.47850
   D17        1.47147   0.00001  -0.00060   0.06255   0.06201   1.53348
   D18       -2.57732  -0.00004  -0.00131   0.06750   0.06617  -2.51115
   D19        1.66931   0.00001  -0.00036   0.05319   0.05268   1.72199
   D20       -2.59892   0.00005  -0.00011   0.04981   0.04971  -2.54921
   D21       -0.36452   0.00000  -0.00082   0.05476   0.05387  -0.31065
   D22       -2.65248  -0.00001  -0.00070   0.06289   0.06208  -2.59040
   D23       -0.63752   0.00003  -0.00045   0.05951   0.05910  -0.57842
   D24        1.59687  -0.00002  -0.00116   0.06446   0.06327   1.66014
   D25        0.04661  -0.00001  -0.00068  -0.00655  -0.00709   0.03952
   D26       -3.06133   0.00000  -0.00031  -0.01572  -0.01597  -3.07730
   D27        0.04254   0.00001   0.00096  -0.03000  -0.02906   0.01348
   D28       -3.13235   0.00000   0.00059  -0.02075  -0.02014   3.13069
   D29       -0.20794   0.00001   0.00012   0.03093   0.03086  -0.17708
   D30       -2.84493  -0.00002   0.00056  -0.06795  -0.06695  -2.91188
   D31        0.31988   0.00000   0.00043  -0.04745  -0.04693   0.27295
   D32       -2.65816  -0.00001   0.00005  -0.08018  -0.08016  -2.73832
   D33        1.68832   0.00003   0.00094  -0.09347  -0.09293   1.59539
   D34       -1.75929  -0.00002   0.00001  -0.04509  -0.04485  -1.80414
   D35        1.54586  -0.00003  -0.00037  -0.07781  -0.07808   1.46778
   D36       -0.39084   0.00001   0.00051  -0.09111  -0.09086  -0.48170
   D37        2.50150   0.00000   0.00002  -0.04539  -0.04529   2.45621
   D38       -0.47654  -0.00001  -0.00036  -0.07811  -0.07852  -0.55507
   D39       -2.41324   0.00003   0.00053  -0.09141  -0.09130  -2.50454
   D40       -1.12670   0.00000  -0.00033  -0.00189  -0.00222  -1.12892
   D41        0.93667   0.00001  -0.00028  -0.00181  -0.00209   0.93458
   D42        3.06377   0.00000  -0.00034  -0.00024  -0.00058   3.06319
   D43        3.11314  -0.00001  -0.00018  -0.01124  -0.01143   3.10172
   D44       -1.10667  -0.00001  -0.00013  -0.01116  -0.01130  -1.11797
   D45        1.02042  -0.00001  -0.00019  -0.00959  -0.00978   1.01064
   D46        0.95688  -0.00001  -0.00029  -0.00761  -0.00790   0.94898
   D47        3.02026   0.00000  -0.00024  -0.00753  -0.00777   3.01249
   D48       -1.13583  -0.00001  -0.00030  -0.00596  -0.00625  -1.14209
   D49        1.82842  -0.00003   0.00131  -0.02839  -0.02709   1.80133
   D50       -1.27466  -0.00004   0.00119  -0.02969  -0.02851  -1.30317
   D51       -2.37373  -0.00001   0.00127  -0.02229  -0.02102  -2.39476
   D52        0.80637  -0.00001   0.00115  -0.02359  -0.02244   0.78393
   D53       -0.18406   0.00007   0.00126  -0.02157  -0.02030  -0.20436
   D54        2.99605   0.00006   0.00114  -0.02287  -0.02172   2.97433
   D55        2.63740   0.00004  -0.00324   0.08468   0.08143   2.71883
   D56        0.61984  -0.00001  -0.00338   0.08294   0.07956   0.69940
   D57       -1.64655   0.00009  -0.00277   0.10343   0.10064  -1.54591
   D58        0.54190  -0.00001  -0.00332   0.08516   0.08184   0.62374
   D59       -1.47567  -0.00006  -0.00345   0.08342   0.07997  -1.39570
   D60        2.54113   0.00004  -0.00285   0.10391   0.10105   2.64218
   D61       -1.66267  -0.00001  -0.00325   0.08717   0.08393  -1.57875
   D62        2.60295  -0.00006  -0.00339   0.08543   0.08206   2.68501
   D63        0.33655   0.00004  -0.00278   0.10592   0.10314   0.43969
   D64       -0.02980   0.00001   0.00013   0.00749   0.00763  -0.02217
   D65       -3.13421   0.00001   0.00002   0.00635   0.00637  -3.12784
   D66        1.45783  -0.00009   0.00361  -0.21649  -0.21276   1.24506
   D67       -2.16227  -0.00007   0.00308  -0.12589  -0.12286  -2.28513
   D68       -2.74871  -0.00001   0.00400  -0.20287  -0.19877  -2.94748
   D69       -0.08562   0.00002   0.00347  -0.11227  -0.10886  -0.19449
   D70       -0.77628   0.00003   0.00404  -0.19895  -0.19488  -0.97116
   D71        1.88681   0.00006   0.00351  -0.10836  -0.10498   1.78183
         Item               Value     Threshold  Converged?
 Maximum Force            0.000196     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.469937     0.001800     NO 
 RMS     Displacement     0.131735     0.001200     NO 
 Predicted change in Energy=-1.209327D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:18:46 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.054358    2.266499   -0.949083
      2          6           0       -1.959124    1.581010   -0.139301
      3          1           0       -3.537632    1.571410   -1.629122
      4          1           0       -2.614772    3.072100   -1.526322
      5          1           0       -3.811566    2.711933   -0.311868
      6          6           0       -2.449622    0.394482    0.663961
      7          8           0       -1.816722   -0.647383    0.713683
      8          8           0       -3.555844    0.482487    1.344052
      9          1           0       -3.992906    1.333209    1.263808
     10          7           0       -0.836774    1.112299   -0.966367
     11          1           0       -1.561408    2.280025    0.593934
     12          1           0       -1.163595    0.916105   -1.904212
     13          1           0       -0.162885    1.857390   -1.063571
     14          1           0        2.456931    1.474112   -0.991087
     15          6           0        2.656454    0.529146   -0.488445
     16          1           0        4.363333    0.023223   -1.678622
     17          1           0        4.778256    0.998379   -0.295119
     18          6           0        4.137397    0.189429   -0.631236
     19          1           0        2.190298   -1.407185   -0.972641
     20          8           0        1.178327    0.277388    1.383988
     21          6           0        2.215626    0.729196    0.954987
     22          7           0        1.789264   -0.486828   -1.100036
     23          1           0        1.753079   -0.340620   -2.099148
     24          8           0        2.974925    1.453751    1.743805
     25          1           0        4.387505   -0.708554   -0.073908
     26          1           0        3.769827    1.780130    1.318488
     27         29           0       -0.062603   -0.686943   -0.262438
     28         17           0        0.133310   -2.945971   -0.116183
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524853   0.000000
     3  H    1.085889   2.170563   0.000000
     4  H    1.084174   2.139404   1.764740   0.000000
     5  H    1.085273   2.177225   1.763800   1.742681   0.000000
     6  C    2.544025   1.514486   2.797705   3.463272   2.859670
     7  O    3.575925   2.390313   3.656953   4.414641   4.039327
     8  O    2.948331   2.440615   3.166362   3.978789   2.788888
     9  H    2.578525   2.483222   2.938207   3.564803   2.101552
    10  N    2.500031   1.470850   2.818627   2.704745   3.440434
    11  H    2.147087   1.088317   3.057707   2.496486   2.463784
    12  H    2.512135   2.046918   2.478135   2.626220   3.573837
    13  H    2.922515   2.038906   3.433737   2.775141   3.822065
    14  H    5.568119   4.498723   6.029207   5.344362   6.425543
    15  C    5.986983   4.746777   6.383899   5.943873   6.828692
    16  H    7.783743   6.691015   8.051371   7.616613   8.713562
    17  H    7.961510   6.764320   8.441677   7.776441   8.759086
    18  C    7.492436   6.272645   7.862043   7.396131   8.345720
    19  H    6.403353   5.180876   6.489390   6.592363   7.309318
    20  O    5.226414   3.723364   5.744005   5.537862   5.805340
    21  C    5.810466   4.399044   6.362933   5.914291   6.470179
    22  N    5.573534   4.387412   5.735163   5.678311   6.497891
    23  H    5.588487   4.616722   5.645211   5.572514   6.593765
    24  O    6.653154   5.282720   7.335112   6.675140   7.201755
    25  H    8.062147   6.747303   8.391944   8.089174   8.887133
    26  H    7.207492   5.914870   7.882317   7.108110   7.810496
    27  Cu   4.259683   2.958981   4.363921   4.716076   5.060586
    28  Cl   6.166425   4.987222   6.014277   6.764439   6.900161
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220048   0.000000
     8  O    1.301535   2.167606   0.000000
     9  H    1.903352   2.993519   0.959787   0.000000
    10  N    2.403021   2.622851   3.623263   3.870872   0.000000
    11  H    2.085449   2.940959   2.787757   2.693951   2.079235
    12  H    2.919155   3.118404   4.057351   4.267942   1.012352
    13  H    3.217706   3.488222   4.381686   4.512263   1.009325
    14  H    5.289522   5.066664   6.526074   6.834091   3.313610
    15  C    5.236239   4.778979   6.477104   6.923215   3.573671
    16  H    7.214006   6.660775   8.488866   8.955484   5.360458
    17  H    7.316198   6.871677   8.509421   8.914911   5.656157
    18  C    6.716279   6.161217   7.948182   8.426224   5.070146
    19  H    5.239593   4.413298   6.477351   7.123445   3.938401
    20  O    3.700563   3.205437   4.738779   5.279285   3.206537
    21  C    4.686285   4.267672   5.789827   6.245484   3.627053
    22  N    4.675099   4.039615   5.956787   6.506442   3.077524
    23  H    5.083095   4.555174   6.381050   6.864950   3.178287
    24  O    5.631503   5.332522   6.614688   6.985384   4.689422
    25  H    6.964729   6.254317   8.156346   8.728664   5.604024
    26  H    6.405464   6.121122   7.439757   7.775780   5.185300
    27  Cu   2.779488   2.007812   4.018844   4.675224   2.081376
    28  Cl   4.294042   3.126469   5.243707   6.102575   4.258337
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.873894   0.000000
    13  H    2.209482   1.610625   0.000000
    14  H    4.394182   3.775364   2.648696   0.000000
    15  C    4.693345   4.092299   3.169176   1.088769   0.000000
    16  H    6.735000   5.603130   4.922307   2.492419   2.141474
    17  H    6.528734   6.156423   5.073785   2.469664   2.181650
    18  C    6.192578   5.499913   4.632649   2.145663   1.526102
    19  H    5.488622   4.184985   4.025318   2.893666   2.049664
    20  O    3.484378   4.087153   3.207149   2.950925   2.398802
    21  C    4.098953   4.430472   3.317335   2.097697   1.522448
    22  N    4.663906   3.366645   3.050832   2.074352   1.469104
    23  H    5.010619   3.181878   3.094283   2.239746   2.041309
    24  O    4.752184   5.542963   4.229674   2.783589   2.437060
    25  H    6.690829   6.066650   5.316912   3.054892   2.168013
    26  H    5.403420   5.955752   4.598522   2.674225   2.463649
    27  Cu   3.432592   2.545067   2.669363   3.398402   2.987177
    28  Cl   5.539619   4.449117   4.904850   5.069695   4.310601
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742748   0.000000
    18  C    1.084291   1.085392   0.000000
    19  H    2.695655   3.597679   2.541048   0.000000
    20  O    4.425884   4.037167   3.581196   3.068480   0.000000
    21  C    3.470870   2.863966   2.549639   2.877588   1.210025
    22  N    2.687145   3.433338   2.488137   1.011985   2.669766
    23  H    2.668829   3.768174   2.849682   1.611750   3.583925
    24  O    3.960693   2.759815   2.930985   4.022396   2.177398
    25  H    1.763856   1.765004   1.086067   2.474576   3.660105
    26  H    3.524434   2.057132   2.543003   4.231212   2.996398
    27  Cu   4.700939   5.125943   4.306279   2.469555   2.276084
    28  Cl   5.399114   6.096347   5.111627   2.707875   3.705755
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.425618   0.000000
    23  H    3.268975   1.010401   0.000000
    24  O    1.312916   3.641301   4.413725   0.000000
    25  H    2.800502   2.802313   3.343228   3.158327   0.000000
    26  H    1.911057   3.861475   4.499455   0.958795   2.917849
    27  Cu   2.945827   2.042309   2.605791   4.223050   4.454153
    28  Cl   4.357786   3.123706   3.652898   5.558047   4.806871
                   26         27         28
    26  H    0.000000
    27  Cu   4.824240   0.000000
    28  Cl   6.133398   2.272220   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.45D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.413727   -1.741503    1.200271
      2          6           0       -2.250872   -1.285368    0.325692
      3          1           0       -3.783973   -0.930929    1.820789
      4          1           0       -3.077472   -2.547934    1.842171
      5          1           0       -4.237023   -2.130770    0.609956
      6          6           0       -2.589774   -0.115291   -0.574159
      7          8           0       -1.821255    0.821122   -0.719164
      8          8           0       -3.710619   -0.107323   -1.235702
      9          1           0       -4.258415   -0.879571   -1.078405
     10          7           0       -1.059069   -0.907377    1.100371
     11          1           0       -1.966931   -2.092534   -0.346836
     12          1           0       -1.337677   -0.588719    2.019986
     13          1           0       -0.491797   -1.727371    1.257049
     14          1           0        2.153919   -1.717148    1.131852
     15          6           0        2.471165   -0.855102    0.547344
     16          1           0        4.254023   -0.490170    1.676127
     17          1           0        4.504569   -1.627613    0.379741
     18          6           0        3.987166   -0.712237    0.648917
     19          1           0        2.284037    1.161204    0.864540
     20          8           0        1.005366   -0.562136   -1.328784
     21          6           0        1.979157   -1.114643   -0.869842
     22          7           0        1.763302    0.319289    1.074604
     23          1           0        1.726840    0.265168    2.082896
     24          8           0        2.616630   -2.001682   -1.598222
     25          1           0        4.347015    0.091803    0.013645
     26          1           0        3.367458   -2.397262   -1.152059
     27         29           0       -0.059627    0.701106    0.236645
     28         17           0        0.440901    2.890670   -0.107256
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6850609      0.3586162      0.2903927
 Leave Link  202 at Mon Jul 26 22:18:46 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.1097644655 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2175
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     151
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    293.669 Ang**2
 GePol: Cavity volume                                =    304.665 Ang**3
 Leave Link  301 at Mon Jul 26 22:18:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:18:48 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:18:48 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999885   -0.010274   -0.008160   -0.007593 Ang=  -1.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05051973364    
 Leave Link  401 at Mon Jul 26 22:18:59 2021, MaxMem=  4294967296 cpu:       162.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14191875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.19D-14 for   2167.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   2167   2049.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.15D-14 for   2167.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.43D-10 for   1897   1843.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    650.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.33D-15 for   1154    636.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    668.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.85D-16 for   1739    488.
 E= -2747.54368419274    
 DIIS: error= 2.38D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54368419274     IErMin= 1 ErrMin= 2.38D-02
 ErrMax= 2.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-01 BMatP= 7.26D-01
 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.33D-02 MaxDP=8.11D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.07D-02    CP:  1.21D+00
 E= -2744.99961032807     Delta-E=        2.544073864667 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.54368419274     IErMin= 1 ErrMin= 2.38D-02
 ErrMax= 6.89D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 7.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D+00 0.339D-01
 Coeff:      0.966D+00 0.339D-01
 Gap=    -0.452 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 RMSDP=1.13D-01 MaxDP=1.52D+01 DE= 2.54D+00 OVMax= 6.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.78D-03    CP:  1.07D+00 -1.27D-01
 E= -2747.57304467425     Delta-E=       -2.573434346181 Rises=F Damp=F
 DIIS: error= 5.74D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57304467425     IErMin= 3 ErrMin= 5.74D-03
 ErrMax= 5.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-01 BMatP= 7.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-01 0.573D-01 0.923D+00
 Coeff:      0.193D-01 0.573D-01 0.923D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.56D-03 MaxDP=1.14D+00 DE=-2.57D+00 OVMax= 1.26D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.41D-03    CP:  1.00D+00 -6.38D-02  6.94D-01
 E= -2747.58391024288     Delta-E=       -0.010865568634 Rises=F Damp=F
 DIIS: error= 7.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58391024288     IErMin= 4 ErrMin= 7.22D-04
 ErrMax= 7.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-03 BMatP= 1.03D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-02 0.685D-02 0.684D-01 0.927D+00
 Coeff:     -0.242D-02 0.685D-02 0.684D-01 0.927D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.77D-03 MaxDP=4.36D-01 DE=-1.09D-02 OVMax= 1.19D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.50D-04    CP:  9.78D-01 -4.81D-02  5.90D-01  1.15D+00
 E= -2747.58448751280     Delta-E=       -0.000577269912 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58448751280     IErMin= 5 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-04 BMatP= 1.89D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02 0.480D-04 0.700D-02 0.342D+00 0.653D+00
 Coeff:     -0.149D-02 0.480D-04 0.700D-02 0.342D+00 0.653D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.42D-04 MaxDP=8.18D-02 DE=-5.77D-04 OVMax= 2.92D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  9.83D-01 -5.13D-02  6.03D-01  1.11D+00  8.61D-01
 E= -2747.58464960413     Delta-E=       -0.000162091331 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58464960413     IErMin= 6 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-04 BMatP= 6.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-03-0.506D-03 0.146D-01 0.333D-01 0.217D+00 0.737D+00
 Coeff:     -0.815D-03-0.506D-03 0.146D-01 0.333D-01 0.217D+00 0.737D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.31D-04 MaxDP=8.94D-02 DE=-1.62D-04 OVMax= 2.38D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.11D-05    CP:  9.88D-01 -5.52D-02  6.26D-01  1.07D+00  7.90D-01
                    CP:  1.29D+00
 E= -2747.58469143154     Delta-E=       -0.000041827411 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58469143154     IErMin= 7 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-05 BMatP= 1.39D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03-0.224D-03 0.111D-01-0.650D-01-0.720D-01 0.308D+00
 Coeff-Com:  0.818D+00
 Coeff:     -0.170D-03-0.224D-03 0.111D-01-0.650D-01-0.720D-01 0.308D+00
 Coeff:      0.818D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-04 MaxDP=5.64D-02 DE=-4.18D-05 OVMax= 2.71D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.96D-05    CP:  9.90D-01 -5.75D-02  6.40D-01  1.04D+00  7.59D-01
                    CP:  1.50D+00  1.53D+00
 E= -2747.58471671754     Delta-E=       -0.000025285997 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58471671754     IErMin= 8 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-05 BMatP= 3.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.737D-05-0.267D-02-0.946D-02-0.541D-01-0.130D+00
 Coeff-Com:  0.146D+00 0.105D+01
 Coeff:      0.103D-03-0.737D-05-0.267D-02-0.946D-02-0.541D-01-0.130D+00
 Coeff:      0.146D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.72D-05 MaxDP=1.72D-02 DE=-2.53D-05 OVMax= 3.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.72D-05    CP:  9.91D-01 -5.79D-02  6.43D-01  1.03D+00  7.61D-01
                    CP:  1.58D+00  1.90D+00  1.63D+00
 E= -2747.58473514895     Delta-E=       -0.000018431411 Rises=F Damp=F
 DIIS: error= 9.44D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58473514895     IErMin= 9 ErrMin= 9.44D-05
 ErrMax= 9.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-04 0.828D-04-0.206D-02 0.139D-01 0.109D-01-0.102D+00
 Coeff-Com: -0.227D+00 0.109D+00 0.120D+01
 Coeff:      0.664D-04 0.828D-04-0.206D-02 0.139D-01 0.109D-01-0.102D+00
 Coeff:     -0.227D+00 0.109D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.47D-02 DE=-1.84D-05 OVMax= 3.28D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  9.92D-01 -5.86D-02  6.48D-01  1.01D+00  7.46D-01
                    CP:  1.65D+00  2.14D+00  2.10D+00  1.71D+00
 E= -2747.58475125971     Delta-E=       -0.000016110760 Rises=F Damp=F
 DIIS: error= 8.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58475125971     IErMin=10 ErrMin= 8.16D-05
 ErrMax= 8.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-06 BMatP= 6.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-04-0.112D-04 0.159D-02 0.940D-02 0.593D-01 0.127D+00
 Coeff-Com: -0.214D+00-0.123D+01 0.370D+00 0.187D+01
 Coeff:     -0.512D-04-0.112D-04 0.159D-02 0.940D-02 0.593D-01 0.127D+00
 Coeff:     -0.214D+00-0.123D+01 0.370D+00 0.187D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=3.38D-02 DE=-1.61D-05 OVMax= 6.81D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  9.93D-01 -5.95D-02  6.56D-01  9.99D-01  7.29D-01
                    CP:  1.67D+00  2.49D+00  2.97D+00  3.00D+00  2.83D+00
 E= -2747.58477468649     Delta-E=       -0.000023426785 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58477468649     IErMin=11 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-06 BMatP= 4.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-04-0.256D-04-0.312D-03-0.495D-02 0.821D-02 0.102D+00
 Coeff-Com:  0.130D+00-0.382D+00-0.642D+00 0.379D+00 0.141D+01
 Coeff:     -0.436D-04-0.256D-04-0.312D-03-0.495D-02 0.821D-02 0.102D+00
 Coeff:      0.130D+00-0.382D+00-0.642D+00 0.379D+00 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.24D-05 MaxDP=8.71D-03 DE=-2.34D-05 OVMax= 5.18D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.19D-05    CP:  9.93D-01 -5.98D-02  6.59D-01  9.98D-01  7.15D-01
                    CP:  1.61D+00  2.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00
 E= -2747.58478359224     Delta-E=       -0.000008905743 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58478359224     IErMin=12 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D-07 BMatP= 2.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-05-0.736D-06-0.177D-02-0.398D-02-0.179D-01-0.662D-02
 Coeff-Com:  0.133D+00 0.299D+00-0.345D+00-0.543D+00 0.449D+00 0.104D+01
 Coeff:      0.240D-05-0.736D-06-0.177D-02-0.398D-02-0.179D-01-0.662D-02
 Coeff:      0.133D+00 0.299D+00-0.345D+00-0.543D+00 0.449D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.40D-05 MaxDP=6.91D-03 DE=-8.91D-06 OVMax= 2.01D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  9.93D-01 -5.98D-02  6.59D-01  1.00D+00  7.04D-01
                    CP:  1.56D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.38D+00
 E= -2747.58478490343     Delta-E=       -0.000001311192 Rises=F Damp=F
 DIIS: error= 7.53D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58478490343     IErMin=13 ErrMin= 7.53D-06
 ErrMax= 7.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-07 BMatP= 5.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.590D-05-0.826D-03-0.845D-03-0.783D-02-0.171D-01
 Coeff-Com:  0.284D-01 0.168D+00-0.211D-01-0.268D+00-0.798D-01 0.439D+00
 Coeff-Com:  0.761D+00
 Coeff:      0.114D-04 0.590D-05-0.826D-03-0.845D-03-0.783D-02-0.171D-01
 Coeff:      0.284D-01 0.168D+00-0.211D-01-0.268D+00-0.798D-01 0.439D+00
 Coeff:      0.761D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.93D-03 DE=-1.31D-06 OVMax= 4.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.10D-06    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  7.00D-01
                    CP:  1.55D+00  2.33D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00  1.45D+00
 E= -2747.58478502540     Delta-E=       -0.000000121973 Rises=F Damp=F
 DIIS: error= 6.55D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58478502540     IErMin=14 ErrMin= 6.55D-06
 ErrMax= 6.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-05 0.433D-06-0.106D-04 0.477D-03 0.120D-02-0.359D-02
 Coeff-Com: -0.181D-01-0.988D-02 0.621D-01 0.310D-01-0.116D+00-0.817D-01
 Coeff-Com:  0.221D+00 0.913D+00
 Coeff:      0.546D-05 0.433D-06-0.106D-04 0.477D-03 0.120D-02-0.359D-02
 Coeff:     -0.181D-01-0.988D-02 0.621D-01 0.310D-01-0.116D+00-0.817D-01
 Coeff:      0.221D+00 0.913D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.23D-06 MaxDP=1.47D-03 DE=-1.22D-07 OVMax= 1.56D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.99D-01
                    CP:  1.54D+00  2.31D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00  1.61D+00  1.53D+00
 E= -2747.58478506465     Delta-E=       -0.000000039251 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58478506465     IErMin=15 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-08 BMatP= 3.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05-0.706D-06 0.312D-03 0.311D-03 0.279D-02 0.437D-02
 Coeff-Com: -0.153D-01-0.577D-01 0.284D-01 0.963D-01-0.146D-01-0.163D+00
 Coeff-Com: -0.160D+00 0.322D+00 0.957D+00
 Coeff:     -0.136D-05-0.706D-06 0.312D-03 0.311D-03 0.279D-02 0.437D-02
 Coeff:     -0.153D-01-0.577D-01 0.284D-01 0.963D-01-0.146D-01-0.163D+00
 Coeff:     -0.160D+00 0.322D+00 0.957D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=4.72D-04 DE=-3.93D-08 OVMax= 1.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.70D-07    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.99D-01
                    CP:  1.54D+00  2.30D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.50D+00  1.69D+00  1.75D+00  1.60D+00
 E= -2747.58478509364     Delta-E=       -0.000000028987 Rises=F Damp=F
 DIIS: error= 5.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58478509364     IErMin=16 ErrMin= 5.18D-06
 ErrMax= 5.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-05-0.206D-06 0.636D-04-0.221D-03-0.680D-03 0.103D-02
 Coeff-Com:  0.810D-02 0.713D-02-0.282D-01-0.185D-01 0.570D-01 0.402D-01
 Coeff-Com: -0.118D+00-0.455D+00 0.306D-01 0.148D+01
 Coeff:     -0.292D-05-0.206D-06 0.636D-04-0.221D-03-0.680D-03 0.103D-02
 Coeff:      0.810D-02 0.713D-02-0.282D-01-0.185D-01 0.570D-01 0.402D-01
 Coeff:     -0.118D+00-0.455D+00 0.306D-01 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=4.49D-04 DE=-2.90D-08 OVMax= 1.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.98D-01
                    CP:  1.55D+00  2.29D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00  1.72D+00  1.81D+00  2.08D+00
                    CP:  2.40D+00
 E= -2747.58478512631     Delta-E=       -0.000000032669 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58478512631     IErMin=17 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-06-0.483D-06-0.284D-03-0.250D-03-0.257D-02-0.356D-02
 Coeff-Com:  0.166D-01 0.554D-01-0.329D-01-0.955D-01 0.304D-01 0.158D+00
 Coeff-Com:  0.937D-01-0.453D+00-0.873D+00 0.508D+00 0.160D+01
 Coeff:     -0.941D-06-0.483D-06-0.284D-03-0.250D-03-0.257D-02-0.356D-02
 Coeff:      0.166D-01 0.554D-01-0.329D-01-0.955D-01 0.304D-01 0.158D+00
 Coeff:      0.937D-01-0.453D+00-0.873D+00 0.508D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=3.72D-04 DE=-3.27D-08 OVMax= 2.60D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.98D-01
                    CP:  1.55D+00  2.29D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.73D+00  1.84D+00  2.55D+00
                    CP:  3.00D+00  2.74D+00
 E= -2747.58478515899     Delta-E=       -0.000000032679 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58478515899     IErMin=18 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-09 BMatP= 6.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-05 0.882D-06-0.153D-03 0.755D-04-0.431D-03-0.192D-02
 Coeff-Com:  0.690D-03 0.145D-01 0.598D-02-0.226D-01-0.219D-01 0.309D-01
 Coeff-Com:  0.957D-01 0.133D+00-0.297D+00-0.749D+00 0.508D+00 0.130D+01
 Coeff:      0.158D-05 0.882D-06-0.153D-03 0.755D-04-0.431D-03-0.192D-02
 Coeff:      0.690D-03 0.145D-01 0.598D-02-0.226D-01-0.219D-01 0.309D-01
 Coeff:      0.957D-01 0.133D+00-0.297D+00-0.749D+00 0.508D+00 0.130D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=2.65D-04 DE=-3.27D-08 OVMax= 2.02D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.55D-07    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.98D-01
                    CP:  1.55D+00  2.30D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.72D+00  1.80D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00
 E= -2747.58478517128     Delta-E=       -0.000000012291 Rises=F Damp=F
 DIIS: error= 6.86D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58478517128     IErMin=19 ErrMin= 6.86D-07
 ErrMax= 6.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.65D-10 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-06-0.186D-06 0.993D-04 0.314D-04 0.826D-03 0.139D-02
 Coeff-Com: -0.536D-02-0.190D-01 0.954D-02 0.318D-01-0.632D-02-0.503D-01
 Coeff-Com: -0.402D-01 0.132D+00 0.296D+00-0.960D-01-0.543D+00-0.984D-01
 Coeff-Com:  0.139D+01
 Coeff:      0.405D-06-0.186D-06 0.993D-04 0.314D-04 0.826D-03 0.139D-02
 Coeff:     -0.536D-02-0.190D-01 0.954D-02 0.318D-01-0.632D-02-0.503D-01
 Coeff:     -0.402D-01 0.132D+00 0.296D+00-0.960D-01-0.543D+00-0.984D-01
 Coeff:      0.139D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.04D-04 DE=-1.23D-08 OVMax= 7.55D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  9.94D-01 -5.99D-02  6.59D-01  1.00D+00  6.98D-01
                    CP:  1.56D+00  2.30D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.72D+00  1.77D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00  1.43D+00
 E= -2747.58478517303     Delta-E=       -0.000000001754 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58478517303     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.46D-11 BMatP= 4.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-06-0.667D-07 0.382D-04-0.224D-04 0.673D-04 0.459D-03
 Coeff-Com:  0.331D-04-0.309D-02-0.145D-02 0.464D-02 0.473D-02-0.630D-02
 Coeff-Com: -0.196D-01-0.342D-01 0.603D-01 0.175D+00-0.109D+00-0.296D+00
 Coeff-Com:  0.205D-01 0.120D+01
 Coeff:     -0.259D-06-0.667D-07 0.382D-04-0.224D-04 0.673D-04 0.459D-03
 Coeff:      0.331D-04-0.309D-02-0.145D-02 0.464D-02 0.473D-02-0.630D-02
 Coeff:     -0.196D-01-0.342D-01 0.603D-01 0.175D+00-0.109D+00-0.296D+00
 Coeff:      0.205D-01 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.62D-07 MaxDP=7.69D-05 DE=-1.75D-09 OVMax= 1.91D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58478517314     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 8.19D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58478517314     IErMin=20 ErrMin= 8.19D-08
 ErrMax= 8.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-11 BMatP= 9.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-06-0.145D-04-0.482D-06-0.149D-03-0.228D-03 0.109D-02
 Coeff-Com:  0.347D-02-0.221D-02-0.567D-02 0.196D-02 0.910D-02 0.406D-02
 Coeff-Com: -0.357D-01-0.519D-01 0.634D-01 0.942D-01-0.472D-01-0.306D+00
 Coeff-Com:  0.260D+00 0.101D+01
 Coeff:     -0.179D-06-0.145D-04-0.482D-06-0.149D-03-0.228D-03 0.109D-02
 Coeff:      0.347D-02-0.221D-02-0.567D-02 0.196D-02 0.910D-02 0.406D-02
 Coeff:     -0.357D-01-0.519D-01 0.634D-01 0.942D-01-0.472D-01-0.306D+00
 Coeff:      0.260D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=3.87D-05 DE=-1.12D-10 OVMax= 4.65D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00
 E= -2747.58478517324     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 6.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58478517324     IErMin=20 ErrMin= 6.75D-08
 ErrMax= 6.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-12 BMatP= 2.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.209D-06-0.541D-04-0.141D-03 0.319D-03 0.157D-02
 Coeff-Com: -0.430D-03-0.248D-02-0.356D-03 0.397D-02 0.516D-02-0.160D-02
 Coeff-Com: -0.279D-01-0.223D-01 0.482D-01 0.584D-01-0.849D-01-0.221D+00
 Coeff-Com:  0.264D+00 0.979D+00
 Coeff:     -0.130D-04 0.209D-06-0.541D-04-0.141D-03 0.319D-03 0.157D-02
 Coeff:     -0.430D-03-0.248D-02-0.356D-03 0.397D-02 0.516D-02-0.160D-02
 Coeff:     -0.279D-01-0.223D-01 0.482D-01 0.584D-01-0.849D-01-0.221D+00
 Coeff:      0.264D+00 0.979D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.69D-08 MaxDP=1.13D-05 DE=-1.00D-10 OVMax= 2.07D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.30D+00
 E= -2747.58478517326     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 6.00D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58478517326     IErMin=20 ErrMin= 6.00D-08
 ErrMax= 6.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-12 BMatP= 7.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-06 0.258D-04 0.182D-04-0.198D-03-0.490D-03 0.427D-03
 Coeff-Com:  0.835D-03-0.545D-03-0.133D-02 0.168D-03 0.884D-02 0.697D-02
 Coeff-Com: -0.225D-01-0.132D-01 0.280D-01 0.595D-01-0.119D+00-0.222D+00
 Coeff-Com:  0.232D+00 0.104D+01
 Coeff:      0.313D-06 0.258D-04 0.182D-04-0.198D-03-0.490D-03 0.427D-03
 Coeff:      0.835D-03-0.545D-03-0.133D-02 0.168D-03 0.884D-02 0.697D-02
 Coeff:     -0.225D-01-0.132D-01 0.280D-01 0.595D-01-0.119D+00-0.222D+00
 Coeff:      0.232D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=1.05D-05 DE=-1.46D-11 OVMax= 1.31D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  1.00D+00  1.36D+00  1.08D+00
 E= -2747.58478517332     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 5.13D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58478517332     IErMin=20 ErrMin= 5.13D-08
 ErrMax= 5.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-12 BMatP= 2.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05-0.181D-04-0.858D-05 0.684D-04 0.663D-05-0.646D-04
 Coeff-Com: -0.166D-04 0.463D-04 0.163D-03 0.156D-03 0.146D-02-0.208D-03
 Coeff-Com: -0.344D-02-0.275D-02 0.133D-01 0.244D-01-0.770D-01-0.173D+00
 Coeff-Com:  0.163D+00 0.105D+01
 Coeff:     -0.375D-05-0.181D-04-0.858D-05 0.684D-04 0.663D-05-0.646D-04
 Coeff:     -0.166D-04 0.463D-04 0.163D-03 0.156D-03 0.146D-02-0.208D-03
 Coeff:     -0.344D-02-0.275D-02 0.133D-01 0.244D-01-0.770D-01-0.173D+00
 Coeff:      0.163D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.30D-08 MaxDP=6.34D-06 DE=-5.91D-11 OVMax= 1.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.30D+00  1.12D+00  1.68D+00
 E= -2747.58478517331     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 4.60D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58478517332     IErMin=20 ErrMin= 4.60D-08
 ErrMax= 4.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-13 BMatP= 1.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-05 0.390D-04 0.107D-03-0.128D-03-0.166D-03 0.132D-03
 Coeff-Com:  0.365D-03 0.657D-04-0.254D-02-0.318D-02 0.648D-02 0.626D-02
 Coeff-Com: -0.752D-02-0.283D-01 0.443D-01 0.114D+00-0.804D-01-0.578D+00
 Coeff-Com: -0.120D+00 0.165D+01
 Coeff:      0.258D-05 0.390D-04 0.107D-03-0.128D-03-0.166D-03 0.132D-03
 Coeff:      0.365D-03 0.657D-04-0.254D-02-0.318D-02 0.648D-02 0.626D-02
 Coeff:     -0.752D-02-0.283D-01 0.443D-01 0.114D+00-0.804D-01-0.578D+00
 Coeff:     -0.120D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.82D-08 MaxDP=6.83D-06 DE= 1.27D-11 OVMax= 1.81D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.19D+00  1.34D+00  2.41D+00  2.19D+00
 E= -2747.58478517324     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 3.53D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58478517332     IErMin=20 ErrMin= 3.53D-08
 ErrMax= 3.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-13 BMatP= 9.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.456D-04 0.111D-03-0.111D-03-0.134D-03 0.109D-03 0.141D-03
 Coeff-Com: -0.473D-03-0.251D-02-0.177D-02 0.798D-02 0.363D-02-0.763D-02
 Coeff-Com: -0.242D-01 0.207D-01 0.105D+00 0.650D-01-0.366D+00-0.790D+00
 Coeff-Com:  0.490D+00 0.150D+01
 Coeff:      0.456D-04 0.111D-03-0.111D-03-0.134D-03 0.109D-03 0.141D-03
 Coeff:     -0.473D-03-0.251D-02-0.177D-02 0.798D-02 0.363D-02-0.763D-02
 Coeff:     -0.242D-01 0.207D-01 0.105D+00 0.650D-01-0.366D+00-0.790D+00
 Coeff:      0.490D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.29D-05 DE= 6.09D-11 OVMax= 2.31D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.00D+00  1.15D+00  1.31D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00
 E= -2747.58478517322     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58478517332     IErMin=20 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-13 BMatP= 6.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04 0.307D-05 0.400D-04-0.730D-05-0.274D-04-0.793D-04
 Coeff-Com:  0.112D-02 0.903D-03-0.329D-02-0.259D-02 0.573D-02 0.133D-01
 Coeff-Com: -0.340D-01-0.535D-01 0.100D+00 0.333D+00-0.169D+00-0.113D+01
 Coeff-Com:  0.396D+00 0.154D+01
 Coeff:     -0.315D-04 0.307D-05 0.400D-04-0.730D-05-0.274D-04-0.793D-04
 Coeff:      0.112D-02 0.903D-03-0.329D-02-0.259D-02 0.573D-02 0.133D-01
 Coeff:     -0.340D-01-0.535D-01 0.100D+00 0.333D+00-0.169D+00-0.113D+01
 Coeff:      0.396D+00 0.154D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.70D-08 MaxDP=1.14D-05 DE= 2.82D-11 OVMax= 2.42D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.12D+00  1.40D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  2.69D+00
 E= -2747.58478517330     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 6.01D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58478517332     IErMin=20 ErrMin= 6.01D-09
 ErrMax= 6.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-14 BMatP= 2.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-05-0.275D-04-0.164D-05 0.117D-03 0.242D-03 0.837D-03
 Coeff-Com: -0.172D-03-0.358D-02-0.239D-03 0.516D-02 0.797D-02-0.201D-01
 Coeff-Com: -0.366D-01 0.310D-01 0.184D+00 0.105D+00-0.450D+00-0.264D+00
 Coeff-Com:  0.491D+00 0.949D+00
 Coeff:     -0.691D-05-0.275D-04-0.164D-05 0.117D-03 0.242D-03 0.837D-03
 Coeff:     -0.172D-03-0.358D-02-0.239D-03 0.516D-02 0.797D-02-0.201D-01
 Coeff:     -0.366D-01 0.310D-01 0.184D+00 0.105D+00-0.450D+00-0.264D+00
 Coeff:      0.491D+00 0.949D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=2.56D-06 DE=-8.46D-11 OVMax= 7.91D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.86D-09    CP:  1.00D+00  1.11D+00  1.52D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.31D+00
 E= -2747.58478517328     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.76D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58478517332     IErMin=20 ErrMin= 1.76D-09
 ErrMax= 1.76D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.53D-15 BMatP= 6.76D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-05 0.112D-04 0.243D-04 0.401D-04-0.155D-03-0.187D-03
 Coeff-Com:  0.104D-03 0.613D-03-0.426D-03-0.156D-02 0.440D-02 0.253D-02
 Coeff-Com: -0.166D-01-0.244D-01 0.696D-01 0.104D+00-0.136D+00-0.182D+00
 Coeff-Com:  0.162D+00 0.102D+01
 Coeff:     -0.984D-05 0.112D-04 0.243D-04 0.401D-04-0.155D-03-0.187D-03
 Coeff:      0.104D-03 0.613D-03-0.426D-03-0.156D-02 0.440D-02 0.253D-02
 Coeff:     -0.166D-01-0.244D-01 0.696D-01 0.104D+00-0.136D+00-0.182D+00
 Coeff:      0.162D+00 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.89D-09 MaxDP=7.74D-07 DE= 1.64D-11 OVMax= 2.12D-07

 Error on total polarization charges =  0.01507
 SCF Done:  E(UBHandHLYP) =  -2747.58478517     A.U. after   29 cycles
            NFock= 29  Conv=0.59D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739150352732D+03 PE=-9.637092839317D+03 EE= 2.585247936947D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:23:23 2021, MaxMem=  4294967296 cpu:      4176.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13140727D+03


 **** Warning!!: The largest beta MO coefficient is  0.13203199D+03

 Leave Link  801 at Mon Jul 26 22:23:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:23:25 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:23:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:27:50 2021, MaxMem=  4294967296 cpu:      4228.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.81D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.45D+00 5.90D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 6.58D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.57D-05 7.62D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-07 4.21D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-09 5.51D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-11 4.31D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-13 3.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-15 4.21D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.68D-16 1.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:45:08 2021, MaxMem=  4294967296 cpu:     16603.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Mon Jul 26 22:45:17 2021, MaxMem=  4294967296 cpu:       143.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:45:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:48:52 2021, MaxMem=  4294967296 cpu:      3431.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.20490556D-02-6.38783252D+00 3.88790150D+00
 Polarizability= 1.68510390D+02 3.16843202D+00 1.61314300D+02
                 6.61550339D+00-3.91747471D+00 1.35326405D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000058113    0.000054002   -0.000019035
      2        6          -0.000265795   -0.000105639    0.000014124
      3        1           0.000147964    0.000011151   -0.000014540
      4        1           0.000223516    0.000005627    0.000106307
      5        1          -0.000004641   -0.000026147    0.000130260
      6        6          -0.000515692   -0.000343940   -0.000229498
      7        8          -0.000044769    0.000223492   -0.000177965
      8        8           0.000338727    0.000227962    0.000363357
      9        1          -0.000148847   -0.000065646   -0.000071938
     10        7          -0.000935759   -0.000165037   -0.000099816
     11        1           0.000139260   -0.000029425    0.000068635
     12        1           0.000135545   -0.000069281   -0.000188852
     13        1          -0.000870971   -0.000323670   -0.000587431
     14        1           0.001152572   -0.000067307    0.000806929
     15        6           0.000270063    0.000415488    0.000156118
     16        1          -0.000026225    0.000042607   -0.000033709
     17        1           0.000123225   -0.000008250   -0.000085226
     18        6          -0.000263181   -0.000220080   -0.000214203
     19        1          -0.000008606   -0.000178611    0.000118970
     20        8           0.000239663   -0.000158789   -0.000168645
     21        6          -0.000605314   -0.000331296   -0.000054029
     22        7           0.000139334   -0.000530902   -0.000098516
     23        1          -0.000166399    0.000149007    0.000008343
     24        8           0.000158643    0.000199558   -0.000093607
     25        1           0.000219572    0.000203192   -0.000157147
     26        1           0.000092399    0.000059252    0.000320545
     27       29           0.000487167    0.001065581    0.000128444
     28       17          -0.000069566   -0.000032900    0.000072128
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001152572 RMS     0.000316039
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:48:52 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001973658 RMS     0.000451224
 Search for a local minimum.
 Step number  15 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45122D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.75061.
 Iteration  1 RMS(Cart)=  0.09994068 RMS(Int)=  0.00265263
 Iteration  2 RMS(Cart)=  0.00447711 RMS(Int)=  0.00005337
 Iteration  3 RMS(Cart)=  0.00000891 RMS(Int)=  0.00005324
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005324
 ITry= 1 IFail=0 DXMaxC= 3.57D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88156  -0.00040  -0.00121   0.00000  -0.00121   2.88034
    R2        2.05203  -0.00007  -0.00024   0.00000  -0.00024   2.05179
    R3        2.04879   0.00004   0.00001   0.00000   0.00001   2.04880
    R4        2.05087   0.00007   0.00030   0.00000   0.00030   2.05117
    R5        2.86196  -0.00021   0.00091   0.00000   0.00083   2.86280
    R6        2.77950   0.00004  -0.00067   0.00000  -0.00067   2.77883
    R7        2.05662   0.00008   0.00038   0.00000   0.00038   2.05700
    R8        2.30556  -0.00028  -0.00036   0.00000  -0.00042   2.30514
    R9        2.45955   0.00000   0.00006   0.00000   0.00006   2.45961
   R10        3.79422   0.00019   0.00578   0.00000   0.00580   3.80002
   R11        1.81373   0.00002  -0.00009   0.00000  -0.00009   1.81365
   R12        1.91307   0.00014   0.00023   0.00000   0.00023   1.91330
   R13        1.90735  -0.00076  -0.00013   0.00000  -0.00013   1.90721
   R14        3.93323   0.00048  -0.00325   0.00000  -0.00318   3.93005
   R15        2.05748  -0.00064  -0.00150   0.00000  -0.00150   2.05598
   R16        2.88392   0.00010  -0.00066   0.00000  -0.00066   2.88325
   R17        2.87701  -0.00001  -0.00168   0.00000  -0.00168   2.87533
   R18        2.77620   0.00106   0.00372   0.00000   0.00372   2.77993
   R19        2.04901   0.00003  -0.00003   0.00000  -0.00003   2.04898
   R20        2.05109   0.00003  -0.00013   0.00000  -0.00013   2.05096
   R21        2.05237  -0.00020  -0.00042   0.00000  -0.00042   2.05195
   R22        1.91237   0.00017   0.00000   0.00000   0.00000   1.91237
   R23        2.28662  -0.00021   0.00033   0.00000   0.00033   2.28695
   R24        2.48105   0.00042   0.00033   0.00000   0.00033   2.48138
   R25        1.90938   0.00002  -0.00048   0.00000  -0.00048   1.90891
   R26        3.85941   0.00097   0.00559   0.00000   0.00559   3.86500
   R27        1.81186  -0.00004   0.00020   0.00000   0.00020   1.81206
   R28        4.29387   0.00003   0.01318   0.00000   0.01318   4.30706
    A1        1.94386  -0.00001   0.00137   0.00000   0.00137   1.94524
    A2        1.90240  -0.00033  -0.00125   0.00000  -0.00124   1.90116
    A3        1.95394  -0.00009  -0.00013   0.00000  -0.00013   1.95381
    A4        1.89933   0.00015  -0.00049   0.00000  -0.00049   1.89883
    A5        1.89643   0.00012   0.00185   0.00000   0.00185   1.89828
    A6        1.86557   0.00017  -0.00150   0.00000  -0.00150   1.86408
    A7        1.98367   0.00009   0.00710   0.00000   0.00709   1.99076
    A8        1.97438  -0.00006   0.00249   0.00000   0.00247   1.97685
    A9        1.90872  -0.00005  -0.00112   0.00000  -0.00112   1.90760
   A10        1.87100   0.00004  -0.00222   0.00000  -0.00218   1.86882
   A11        1.83819   0.00003  -0.00386   0.00000  -0.00387   1.83432
   A12        1.88038  -0.00006  -0.00338   0.00000  -0.00338   1.87701
   A13        2.12074  -0.00029  -0.00365   0.00000  -0.00363   2.11711
   A14        2.09375   0.00017   0.00304   0.00000   0.00304   2.09678
   A15        2.06843   0.00012   0.00044   0.00000   0.00043   2.06887
   A16        2.03780   0.00051  -0.00192   0.00000  -0.00178   2.03602
   A17        1.98590   0.00016   0.00143   0.00000   0.00143   1.98733
   A18        1.91382   0.00018   0.00250   0.00000   0.00247   1.91629
   A19        1.90538  -0.00022   0.00276   0.00000   0.00268   1.90806
   A20        1.94886   0.00007  -0.00463   0.00000  -0.00445   1.94441
   A21        1.84356  -0.00019  -0.00059   0.00000  -0.00056   1.84299
   A22        1.83989   0.00001   0.00172   0.00000   0.00166   1.84155
   A23        2.00686   0.00016  -0.00135   0.00000  -0.00140   2.00546
   A24        1.90481  -0.00065  -0.00132   0.00000  -0.00132   1.90349
   A25        1.84480  -0.00004  -0.00528   0.00000  -0.00528   1.83953
   A26        1.87534   0.00093   0.00549   0.00000   0.00549   1.88083
   A27        1.98116   0.00086   0.00096   0.00000   0.00096   1.98212
   A28        1.96051  -0.00038  -0.00274   0.00000  -0.00274   1.95777
   A29        1.89088  -0.00067   0.00304   0.00000   0.00304   1.89392
   A30        1.90362  -0.00017  -0.00082   0.00000  -0.00082   1.90279
   A31        1.95852   0.00012  -0.00039   0.00000  -0.00039   1.95813
   A32        1.93854   0.00040   0.00119   0.00000   0.00119   1.93973
   A33        1.86539  -0.00006   0.00055   0.00000   0.00055   1.86593
   A34        1.89755  -0.00009   0.00083   0.00000   0.00083   1.89838
   A35        1.89795  -0.00021  -0.00133   0.00000  -0.00133   1.89662
   A36        2.13565  -0.00041   0.00186   0.00000   0.00186   2.13752
   A37        2.06541   0.00044  -0.00005   0.00000  -0.00005   2.06536
   A38        2.08154  -0.00003  -0.00185   0.00000  -0.00185   2.07969
   A39        1.92050  -0.00105  -0.00450   0.00000  -0.00450   1.91600
   A40        1.90998   0.00030   0.00129   0.00000   0.00131   1.91129
   A41        2.01780   0.00136   0.00528   0.00000   0.00529   2.02309
   A42        1.84447   0.00023   0.00034   0.00000   0.00033   1.84481
   A43        1.79117  -0.00023  -0.01142   0.00000  -0.01142   1.77974
   A44        1.96844  -0.00079   0.00725   0.00000   0.00727   1.97571
   A45        1.98320   0.00058   0.00228   0.00000   0.00228   1.98548
   A46        1.39228  -0.00042  -0.00300   0.00000  -0.00304   1.38924
   A47        1.63446  -0.00001  -0.00228   0.00000  -0.00283   1.63163
   A48        1.68490   0.00197   0.02707   0.00000   0.02706   1.71197
   A49        2.72203  -0.00100  -0.07171   0.00000  -0.07170   2.65033
   A50        1.61644  -0.00124  -0.00117   0.00000  -0.00124   1.61521
   A51        3.07719   0.00156   0.02407   0.00000   0.02402   3.10121
   A52        3.01127  -0.00030  -0.02495   0.00000  -0.02497   2.98630
    D1       -1.00159  -0.00008  -0.00600   0.00000  -0.00601  -1.00760
    D2        1.13739   0.00000  -0.00136   0.00000  -0.00135   1.13603
    D3       -3.05002  -0.00015  -0.00481   0.00000  -0.00480  -3.05482
    D4       -3.09739  -0.00005  -0.00543   0.00000  -0.00544  -3.10283
    D5       -0.95841   0.00004  -0.00079   0.00000  -0.00078  -0.95920
    D6        1.13736  -0.00011  -0.00423   0.00000  -0.00423   1.13313
    D7        1.12563   0.00000  -0.00271   0.00000  -0.00272   1.12292
    D8       -3.01858   0.00008   0.00193   0.00000   0.00194  -3.01664
    D9       -0.92280  -0.00006  -0.00151   0.00000  -0.00151  -0.92431
   D10        2.38604  -0.00001   0.03094   0.00000   0.03095   2.41699
   D11       -0.78068  -0.00011   0.02412   0.00000   0.02412  -0.75656
   D12        0.19109  -0.00004   0.02443   0.00000   0.02444   0.21553
   D13       -2.97563  -0.00013   0.01761   0.00000   0.01761  -2.95802
   D14       -1.80818  -0.00001   0.03100   0.00000   0.03101  -1.77717
   D15        1.30828  -0.00010   0.02418   0.00000   0.02418   1.33246
   D16       -0.47850  -0.00015  -0.04878   0.00000  -0.04876  -0.52726
   D17        1.53348  -0.00040  -0.04654   0.00000  -0.04655   1.48693
   D18       -2.51115  -0.00031  -0.04967   0.00000  -0.04967  -2.56081
   D19        1.72199  -0.00004  -0.03954   0.00000  -0.03951   1.68248
   D20       -2.54921  -0.00029  -0.03731   0.00000  -0.03731  -2.58652
   D21       -0.31065  -0.00021  -0.04044   0.00000  -0.04042  -0.35108
   D22       -2.59040  -0.00001  -0.04660   0.00000  -0.04657  -2.63697
   D23       -0.57842  -0.00026  -0.04436   0.00000  -0.04437  -0.62278
   D24        1.66014  -0.00018  -0.04749   0.00000  -0.04748   1.61266
   D25        0.03952   0.00027   0.00532   0.00000   0.00529   0.04481
   D26       -3.07730   0.00037   0.01199   0.00000   0.01198  -3.06532
   D27        0.01348   0.00017   0.02181   0.00000   0.02182   0.03530
   D28        3.13069   0.00007   0.01512   0.00000   0.01511  -3.13738
   D29       -0.17708  -0.00029  -0.02317   0.00000  -0.02313  -0.20021
   D30       -2.91188   0.00065   0.05025   0.00000   0.05017  -2.86171
   D31        0.27295   0.00020   0.03522   0.00000   0.03521   0.30816
   D32       -2.73832   0.00051   0.06017   0.00000   0.06018  -2.67814
   D33        1.59539  -0.00005   0.06976   0.00000   0.06985   1.66524
   D34       -1.80414  -0.00006   0.03367   0.00000   0.03362  -1.77052
   D35        1.46778   0.00025   0.05861   0.00000   0.05859   1.52637
   D36       -0.48170  -0.00031   0.06820   0.00000   0.06826  -0.41344
   D37        2.45621   0.00008   0.03400   0.00000   0.03398   2.49018
   D38       -0.55507   0.00039   0.05894   0.00000   0.05895  -0.49612
   D39       -2.50454  -0.00017   0.06853   0.00000   0.06862  -2.43592
   D40       -1.12892  -0.00012   0.00167   0.00000   0.00167  -1.12725
   D41        0.93458  -0.00024   0.00157   0.00000   0.00157   0.93615
   D42        3.06319  -0.00014   0.00043   0.00000   0.00043   3.06362
   D43        3.10172  -0.00016   0.00858   0.00000   0.00858   3.11029
   D44       -1.11797  -0.00028   0.00848   0.00000   0.00848  -1.10949
   D45        1.01064  -0.00018   0.00734   0.00000   0.00734   1.01798
   D46        0.94898   0.00037   0.00593   0.00000   0.00593   0.95491
   D47        3.01249   0.00025   0.00583   0.00000   0.00583   3.01832
   D48       -1.14209   0.00035   0.00469   0.00000   0.00469  -1.13739
   D49        1.80133   0.00045   0.02033   0.00000   0.02033   1.82167
   D50       -1.30317   0.00037   0.02140   0.00000   0.02140  -1.28177
   D51       -2.39476   0.00012   0.01578   0.00000   0.01578  -2.37898
   D52        0.78393   0.00003   0.01685   0.00000   0.01684   0.80077
   D53       -0.20436  -0.00028   0.01524   0.00000   0.01524  -0.18913
   D54        2.97433  -0.00036   0.01630   0.00000   0.01630   2.99063
   D55        2.71883   0.00001  -0.06112   0.00000  -0.06112   2.65771
   D56        0.69940   0.00014  -0.05972   0.00000  -0.05972   0.63968
   D57       -1.54591  -0.00017  -0.07554   0.00000  -0.07554  -1.62145
   D58        0.62374   0.00043  -0.06143   0.00000  -0.06143   0.56231
   D59       -1.39570   0.00057  -0.06003   0.00000  -0.06003  -1.45572
   D60        2.64218   0.00025  -0.07585   0.00000  -0.07585   2.56633
   D61       -1.57875   0.00009  -0.06300   0.00000  -0.06300  -1.64175
   D62        2.68501   0.00023  -0.06160   0.00000  -0.06160   2.62341
   D63        0.43969  -0.00008  -0.07742   0.00000  -0.07742   0.36228
   D64       -0.02217  -0.00004  -0.00573   0.00000  -0.00573  -0.02789
   D65       -3.12784  -0.00011  -0.00478   0.00000  -0.00478  -3.13262
   D66        1.24506   0.00175   0.15970   0.00000   0.15968   1.40475
   D67       -2.28513   0.00095   0.09222   0.00000   0.09222  -2.19291
   D68       -2.94748   0.00103   0.14920   0.00000   0.14919  -2.79829
   D69       -0.19449   0.00023   0.08172   0.00000   0.08172  -0.11276
   D70       -0.97116   0.00084   0.14628   0.00000   0.14628  -0.82488
   D71        1.78183   0.00004   0.07880   0.00000   0.07882   1.86065
         Item               Value     Threshold  Converged?
 Maximum Force            0.001974     0.000450     NO 
 RMS     Force            0.000451     0.000300     NO 
 Maximum Displacement     0.356984     0.001800     NO 
 RMS     Displacement     0.099313     0.001200     NO 
 Predicted change in Energy=-5.050055D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:48:53 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.153336    2.232920   -0.954233
      2          6           0       -2.005919    1.588604   -0.185134
      3          1           0       -3.665215    1.510546   -1.582747
      4          1           0       -2.756278    3.022721   -1.581926
      5          1           0       -3.878110    2.693920   -0.290651
      6          6           0       -2.425962    0.428199    0.693516
      7          8           0       -1.754724   -0.587807    0.765275
      8          8           0       -3.502939    0.514480    1.419295
      9          1           0       -3.981044    1.339204    1.308164
     10          7           0       -0.924485    1.102311   -1.054828
     11          1           0       -1.574976    2.319272    0.496980
     12          1           0       -1.304121    0.824755   -1.951455
     13          1           0       -0.288370    1.860522   -1.252479
     14          1           0        2.604302    1.521881   -0.930994
     15          6           0        2.724634    0.547224   -0.462749
     16          1           0        4.424767   -0.024937   -1.630717
     17          1           0        4.866318    0.862314   -0.196851
     18          6           0        4.182414    0.113230   -0.582945
     19          1           0        2.179884   -1.329157   -1.077662
     20          8           0        1.191800    0.321852    1.369334
     21          6           0        2.260758    0.729645    0.974849
     22          7           0        1.809536   -0.389040   -1.133619
     23          1           0        1.766055   -0.170578   -2.118904
     24          8           0        3.037163    1.392177    1.800959
     25          1           0        4.357467   -0.820881   -0.057728
     26          1           0        3.860352    1.685442    1.406185
     27         29           0       -0.033728   -0.607363   -0.274646
     28         17           0        0.188476   -2.871232   -0.132289
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524212   0.000000
     3  H    1.085760   2.170871   0.000000
     4  H    1.084177   2.137933   1.764325   0.000000
     5  H    1.085430   2.176685   1.764996   1.741841   0.000000
     6  C    2.549739   1.514927   2.808664   3.466741   2.865451
     7  O    3.587384   2.388125   3.683241   4.421354   4.048886
     8  O    2.951083   2.443155   3.167134   3.981972   2.795465
     9  H    2.569488   2.488626   2.913155   3.561868   2.098109
    10  N    2.501235   1.470492   2.820808   2.705785   3.441088
    11  H    2.145856   1.088516   3.057516   2.492422   2.462753
    12  H    2.529225   2.048384   2.486166   2.660144   3.588519
    13  H    2.904421   2.040377   3.410959   2.747691   3.808661
    14  H    5.801424   4.670642   6.303313   5.604645   6.618564
    15  C    6.134629   4.851770   6.558396   6.117274   6.945082
    16  H    7.936195   6.785789   8.234550   7.801153   8.838875
    17  H    8.171110   6.910519   8.667639   8.042994   8.934686
    18  C    7.644879   6.374202   8.033516   7.590029   8.468616
    19  H    6.414582   5.179853   6.517991   6.599910   7.314631
    20  O    5.285012   3.774445   5.806752   5.620671   5.838342
    21  C    5.940843   4.504209   6.501405   6.079962   6.568529
    22  N    5.615777   4.400954   5.812318   5.717320   6.524152
    23  H    5.597648   4.589332   5.710721   5.562103   6.588206
    24  O    6.827899   5.423635   7.509017   6.904095   7.341006
    25  H    8.157303   6.805478   8.492624   8.228111   8.957277
    26  H    7.420454   6.079047   8.099288   7.382203   7.986243
    27  Cu   4.273289   2.952934   4.402768   4.722157   5.067346
    28  Cl   6.155945   4.970743   6.012881   6.746235   6.894426
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219827   0.000000
     8  O    1.301568   2.167726   0.000000
     9  H    1.904206   2.994094   0.959741   0.000000
    10  N    2.401160   2.618888   3.621500   3.870711   0.000000
    11  H    2.083017   2.924961   2.797317   2.721712   2.076594
    12  H    2.900286   3.094996   4.036463   4.249199   1.012473
    13  H    3.226105   3.495117   4.391317   4.523772   1.009253
    14  H    5.398031   5.131201   6.620960   6.958016   3.555800
    15  C    5.280129   4.781317   6.505831   6.980651   3.738282
    16  H    7.248440   6.651594   8.511291   9.008638   5.496983
    17  H    7.359250   6.845929   8.530967   8.987119   5.858935
    18  C    6.737893   6.128520   7.952021   8.468846   5.223158
    19  H    5.238243   4.407625   6.475205   7.125261   3.943306
    20  O    3.681880   3.142351   4.698955   5.272291   3.311244
    21  C    4.704824   4.231276   5.784811   6.280347   3.795292
    22  N    4.684630   4.043422   5.962896   6.517665   3.115318
    23  H    5.083429   4.570389   6.383609   6.859547   3.160935
    24  O    5.656980   5.287264   6.609762   7.035686   4.892258
    25  H    6.938262   6.171753   8.108685   8.721376   5.708931
    26  H    6.450296   6.091594   7.455829   7.849649   5.412144
    27  Cu   2.780739   2.010882   4.020373   4.677148   2.079692
    28  Cl   4.289928   3.129804   5.243759   6.098161   4.228333
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.881281   0.000000
    13  H    2.219553   1.610320   0.000000
    14  H    4.487906   4.099158   2.930117   0.000000
    15  C    4.748461   4.303968   3.380329   1.087976   0.000000
    16  H    6.783754   5.800431   5.090351   2.489247   2.140553
    17  H    6.640361   6.415166   5.355519   2.467937   2.181007
    18  C    6.259425   5.699224   4.846568   2.143799   1.525752
    19  H    5.467129   4.188214   4.036941   2.886185   2.048335
    20  O    3.522177   4.184515   3.381170   2.954106   2.399354
    21  C    4.179489   4.613097   3.569023   2.092343   1.521560
    22  N    4.631277   3.440496   3.078290   2.079502   1.471074
    23  H    4.919826   3.231827   3.016077   2.231190   2.043762
    24  O    4.881771   5.766222   4.538942   2.769071   2.436389
    25  H    6.735142   6.192568   5.495558   3.053640   2.168385
    26  H    5.547178   6.219832   4.930624   2.658349   2.465423
    27  Cu   3.396475   2.544907   2.666732   3.453068   2.996167
    28  Cl   5.517886   4.381498   4.885867   5.076769   4.269325
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743030   0.000000
    18  C    1.084274   1.085320   0.000000
    19  H    2.654498   3.577053   2.517013   0.000000
    20  O    4.424097   4.030772   3.577526   3.112865   0.000000
    21  C    3.470057   2.859970   2.549402   2.908265   1.210200
    22  N    2.686839   3.433269   2.487180   1.011983   2.674273
    23  H    2.707081   3.791146   2.877240   1.611753   3.569322
    24  O    3.963591   2.760038   2.937738   4.053029   2.176525
    25  H    1.764185   1.763925   1.085845   2.457738   3.655652
    26  H    3.530826   2.063791   2.555820   4.252209   2.996984
    27  Cu   4.696416   5.116293   4.288375   2.462904   2.251228
    28  Cl   5.319101   5.985461   5.006161   2.690247   3.668421
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429134   0.000000
    23  H    3.259822   1.010150   0.000000
    24  O    1.313092   3.645757   4.407181   0.000000
    25  H    2.804734   2.799282   3.374427   3.177349   0.000000
    26  H    1.912669   3.867807   4.500795   0.958901   2.944796
    27  Cu   2.934875   2.045269   2.613674   4.211492   4.401731
    28  Cl   4.299584   3.129182   3.705257   5.479883   4.646502
                   26         27         28
    26  H    0.000000
    27  Cu   4.821412   0.000000
    28  Cl   6.050856   2.279197   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.551555   -1.602986    1.197009
      2          6           0       -2.329686   -1.218751    0.370799
      3          1           0       -3.943572   -0.751985    1.745638
      4          1           0       -3.269318   -2.374648    1.904342
      5          1           0       -4.343980   -2.016452    0.581161
      6          6           0       -2.582373   -0.104845   -0.624371
      7          8           0       -1.768537    0.787206   -0.797270
      8          8           0       -3.668115   -0.103703   -1.342175
      9          1           0       -4.262134   -0.832332   -1.148932
     10          7           0       -1.178561   -0.812395    1.190637
     11          1           0       -2.019522   -2.071350   -0.230650
     12          1           0       -1.502920   -0.391136    2.052283
     13          1           0       -0.659957   -1.632579    1.468019
     14          1           0        2.247231   -1.762924    1.126182
     15          6           0        2.505815   -0.870129    0.560724
     16          1           0        4.284762   -0.440871    1.671152
     17          1           0        4.573922   -1.525995    0.338094
     18          6           0        4.013106   -0.647932    0.642084
     19          1           0        2.252502    1.119399    0.977004
     20          8           0        1.003444   -0.607842   -1.291569
     21          6           0        2.004259   -1.127645   -0.852525
     22          7           0        1.747299    0.255589    1.127709
     23          1           0        1.682665    0.148032    2.130035
     24          8           0        2.664572   -1.979381   -1.602687
     25          1           0        4.319155    0.191008    0.024368
     26          1           0        3.439367   -2.349934   -1.176219
     27         29           0       -0.052418    0.656740    0.242711
     28         17           0        0.501910    2.835732   -0.130720
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7021774      0.3488929      0.2907461
 Leave Link  202 at Mon Jul 26 22:48:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.4659834882 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2183
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.17D-07
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.14%
 GePol: Cavity surface area                          =    294.720 Ang**2
 GePol: Cavity volume                                =    304.798 Ang**3
 Leave Link  301 at Mon Jul 26 22:48:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.49D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:48:55 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:48:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.003287   -0.002058   -0.001670 Ang=  -0.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999939    0.006993    0.006095    0.005929 Ang=   1.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.49D-01
 Max alpha theta=  3.502 degrees.
 Max  beta theta=  4.364 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Mon Jul 26 22:48:56 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14296467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for   2163.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.82D-15 for   1695    462.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   2163.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.46D-13 for   1184   1163.
 E= -2747.58515626982    
 DIIS: error= 6.69D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58515626982     IErMin= 1 ErrMin= 6.69D-04
 ErrMax= 6.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-04 BMatP= 6.26D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.989 Goal=   None    Shift=    0.000
 Gap=   118.797 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=4.57D-02              OVMax= 1.42D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.50D-04    CP:  1.00D+00
 E= -2747.58518075992     Delta-E=       -0.000024490099 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58518075992     IErMin= 2 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 6.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-01 0.983D+00
 Coeff:      0.167D-01 0.983D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.57D-05 MaxDP=9.08D-03 DE=-2.45D-05 OVMax= 4.04D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.33D-05    CP:  1.00D+00  1.09D+00
 E= -2747.58518049217     Delta-E=        0.000000267750 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58518075992     IErMin= 2 ErrMin= 3.48D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 8.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-02 0.552D+00 0.452D+00
 Coeff:     -0.367D-02 0.552D+00 0.452D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.01D-05 MaxDP=4.74D-03 DE= 2.68D-07 OVMax= 2.21D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.64D-06    CP:  1.00D+00  1.08D+00  4.60D-01
 E= -2747.58518255310     Delta-E=       -0.000002060937 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58518255310     IErMin= 4 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 8.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-02 0.188D+00 0.178D+00 0.636D+00
 Coeff:     -0.200D-02 0.188D+00 0.178D+00 0.636D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.30D-03 DE=-2.06D-06 OVMax= 3.77D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  1.00D+00  1.09D+00  5.88D-01  9.54D-01
 E= -2747.58518257757     Delta-E=       -0.000000024471 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58518257757     IErMin= 5 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05-0.510D-01-0.286D-01 0.330D+00 0.749D+00
 Coeff:      0.535D-05-0.510D-01-0.286D-01 0.330D+00 0.749D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.61D-06 MaxDP=8.35D-04 DE=-2.45D-08 OVMax= 3.59D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.00D+00  1.09D+00  5.32D-01  1.14D+00  7.17D-01
 E= -2747.58518258889     Delta-E=       -0.000000011313 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58518258889     IErMin= 6 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 4.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.334D-01-0.226D-01 0.119D+00 0.343D+00 0.594D+00
 Coeff:      0.103D-03-0.334D-01-0.226D-01 0.119D+00 0.343D+00 0.594D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.07D-04 DE=-1.13D-08 OVMax= 2.14D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.00D+00  1.09D+00  5.44D-01  1.16D+00  8.30D-01
                    CP:  1.09D+00
 E= -2747.58518259234     Delta-E=       -0.000000003454 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58518259234     IErMin= 6 ErrMin= 1.79D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 5.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-04 0.705D-02 0.283D-02-0.663D-01-0.150D+00 0.147D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.249D-04 0.705D-02 0.283D-02-0.663D-01-0.150D+00 0.147D+00
 Coeff:      0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=3.07D-04 DE=-3.45D-09 OVMax= 4.04D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.02D-07    CP:  1.00D+00  1.09D+00  5.34D-01  1.19D+00  8.21D-01
                    CP:  1.56D+00  1.96D+00
 E= -2747.58518259727     Delta-E=       -0.000000004928 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58518259727     IErMin= 8 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-04 0.261D-01 0.169D-01-0.103D+00-0.296D+00-0.362D+00
 Coeff-Com:  0.325D+00 0.139D+01
 Coeff:     -0.679D-04 0.261D-01 0.169D-01-0.103D+00-0.296D+00-0.362D+00
 Coeff:      0.325D+00 0.139D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=4.55D-04 DE=-4.93D-09 OVMax= 6.77D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  1.00D+00  1.10D+00  5.19D-01  1.23D+00  8.18D-01
                    CP:  2.23D+00  3.00D+00  2.84D+00
 E= -2747.58518260394     Delta-E=       -0.000000006676 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58518260394     IErMin= 9 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-04-0.712D-02-0.217D-02 0.712D-01 0.173D+00-0.302D+00
 Coeff-Com: -0.128D+01 0.149D+00 0.220D+01
 Coeff:     -0.364D-04-0.712D-02-0.217D-02 0.712D-01 0.173D+00-0.302D+00
 Coeff:     -0.128D+01 0.149D+00 0.220D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.44D-06 MaxDP=8.38D-04 DE=-6.68D-09 OVMax= 1.39D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.00D+00  1.10D+00  4.87D-01  1.28D+00  7.63D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58518261234     Delta-E=       -0.000000008393 Rises=F Damp=F
 DIIS: error= 4.90D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58518261234     IErMin=10 ErrMin= 4.90D-07
 ErrMax= 4.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04-0.140D-01-0.762D-02 0.625D-01 0.202D+00 0.550D-02
 Coeff-Com: -0.481D+00-0.643D+00 0.749D+00 0.113D+01
 Coeff:      0.179D-04-0.140D-01-0.762D-02 0.625D-01 0.202D+00 0.550D-02
 Coeff:     -0.481D+00-0.643D+00 0.749D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=3.02D-04 DE=-8.39D-09 OVMax= 7.59D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.84D-07    CP:  1.00D+00  1.10D+00  4.77D-01  1.31D+00  7.42D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58518261404     Delta-E=       -0.000000001698 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58518261404     IErMin=11 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 3.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.394D-02-0.223D-02 0.578D-02 0.464D-01 0.405D-01
 Coeff-Com:  0.124D+00-0.280D+00-0.175D+00 0.383D+00 0.860D+00
 Coeff:      0.154D-04-0.394D-02-0.223D-02 0.578D-02 0.464D-01 0.405D-01
 Coeff:      0.124D+00-0.280D+00-0.175D+00 0.383D+00 0.860D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=8.53D-05 DE=-1.70D-09 OVMax= 1.76D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  1.10D+00  4.77D-01  1.31D+00  7.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.23D+00
 E= -2747.58518261407     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 8.52D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58518261407     IErMin=12 ErrMin= 8.52D-08
 ErrMax= 8.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 7.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05 0.293D-02 0.182D-02-0.168D-01-0.404D-01-0.933D-02
 Coeff-Com:  0.164D+00 0.107D+00-0.221D+00-0.220D+00 0.171D+00 0.106D+01
 Coeff:     -0.155D-05 0.293D-02 0.182D-02-0.168D-01-0.404D-01-0.933D-02
 Coeff:      0.164D+00 0.107D+00-0.221D+00-0.220D+00 0.171D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=3.37D-05 DE=-3.27D-11 OVMax= 6.08D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00  1.10D+00  4.78D-01  1.31D+00  7.41D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.29D+00  1.81D+00
 E= -2747.58518261410     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 6.83D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58518261410     IErMin=13 ErrMin= 6.83D-08
 ErrMax= 6.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 1.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-05 0.163D-02 0.103D-02-0.726D-02-0.208D-01-0.105D-01
 Coeff-Com:  0.490D-01 0.772D-01-0.634D-01-0.137D+00-0.431D-01 0.426D+00
 Coeff-Com:  0.728D+00
 Coeff:     -0.253D-05 0.163D-02 0.103D-02-0.726D-02-0.208D-01-0.105D-01
 Coeff:      0.490D-01 0.772D-01-0.634D-01-0.137D+00-0.431D-01 0.426D+00
 Coeff:      0.728D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=9.42D-06 DE=-3.46D-11 OVMax= 1.25D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.10D+00  4.78D-01  1.31D+00  7.41D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.30D+00  2.04D+00  1.25D+00
 E= -2747.58518261412     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 5.69D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58518261412     IErMin=14 ErrMin= 5.69D-08
 ErrMax= 5.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 4.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-06-0.438D-03-0.248D-03 0.304D-02 0.663D-02-0.971D-03
 Coeff-Com: -0.365D-01-0.953D-02 0.498D-01 0.273D-01-0.653D-01-0.201D+00
 Coeff-Com:  0.236D+00 0.992D+00
 Coeff:     -0.269D-06-0.438D-03-0.248D-03 0.304D-02 0.663D-02-0.971D-03
 Coeff:     -0.365D-01-0.953D-02 0.498D-01 0.273D-01-0.653D-01-0.201D+00
 Coeff:      0.236D+00 0.992D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=6.61D-06 DE=-1.36D-11 OVMax= 9.51D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.10D+00  4.78D-01  1.31D+00  7.41D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.31D+00  2.15D+00  1.35D+00  1.67D+00
 E= -2747.58518261415     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58518261415     IErMin=15 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05-0.975D-03-0.619D-03 0.441D-02 0.125D-01 0.584D-02
 Coeff-Com: -0.311D-01-0.442D-01 0.394D-01 0.813D-01 0.225D-01-0.260D+00
 Coeff-Com: -0.422D+00 0.933D-01 0.150D+01
 Coeff:      0.141D-05-0.975D-03-0.619D-03 0.441D-02 0.125D-01 0.584D-02
 Coeff:     -0.311D-01-0.442D-01 0.394D-01 0.813D-01 0.225D-01-0.260D+00
 Coeff:     -0.422D+00 0.933D-01 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.05D-08 MaxDP=8.10D-06 DE=-2.91D-11 OVMax= 1.51D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.55D-09    CP:  1.00D+00  1.10D+00  4.78D-01  1.31D+00  7.40D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.32D+00  2.21D+00  1.41D+00  2.07D+00  2.26D+00
 E= -2747.58518261409     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58518261415     IErMin=16 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-06 0.356D-03 0.178D-03-0.262D-02-0.562D-02 0.176D-02
 Coeff-Com:  0.354D-01 0.443D-02-0.481D-01-0.196D-01 0.715D-01 0.182D+00
 Coeff-Com: -0.315D+00-0.101D+01 0.144D+00 0.196D+01
 Coeff:      0.417D-06 0.356D-03 0.178D-03-0.262D-02-0.562D-02 0.176D-02
 Coeff:      0.354D-01 0.443D-02-0.481D-01-0.196D-01 0.715D-01 0.182D+00
 Coeff:     -0.315D+00-0.101D+01 0.144D+00 0.196D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=8.81D-06 DE= 5.91D-11 OVMax= 2.53D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.10D+00  4.77D-01  1.31D+00  7.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.33D+00  2.20D+00  1.38D+00  2.40D+00  3.00D+00
                    CP:  2.65D+00
 E= -2747.58518261417     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.93D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58518261417     IErMin=17 ErrMin= 1.93D-08
 ErrMax= 1.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 8.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.867D-06 0.676D-03 0.401D-03-0.310D-02-0.900D-02-0.294D-02
 Coeff-Com:  0.259D-01 0.283D-01-0.331D-01-0.547D-01-0.462D-02 0.195D+00
 Coeff-Com:  0.219D+00-0.177D+00-0.930D+00 0.262D+00 0.148D+01
 Coeff:     -0.867D-06 0.676D-03 0.401D-03-0.310D-02-0.900D-02-0.294D-02
 Coeff:      0.259D-01 0.283D-01-0.331D-01-0.547D-01-0.462D-02 0.195D+00
 Coeff:      0.219D+00-0.177D+00-0.930D+00 0.262D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.42D-08 MaxDP=8.16D-06 DE=-8.73D-11 OVMax= 1.84D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.98D-09    CP:  1.00D+00  1.10D+00  4.77D-01  1.31D+00  7.37D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.34D+00  2.14D+00  1.28D+00  2.40D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00
 E= -2747.58518261416     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 5.82D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58518261417     IErMin=18 ErrMin= 5.82D-09
 ErrMax= 5.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 2.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-07-0.144D-03-0.829D-04 0.908D-03 0.200D-02 0.126D-03
 Coeff-Com: -0.103D-01-0.395D-02 0.135D-01 0.101D-01-0.136D-01-0.562D-01
 Coeff-Com:  0.403D-01 0.217D+00 0.572D-01-0.407D+00-0.136D+00 0.129D+01
 Coeff:      0.198D-07-0.144D-03-0.829D-04 0.908D-03 0.200D-02 0.126D-03
 Coeff:     -0.103D-01-0.395D-02 0.135D-01 0.101D-01-0.136D-01-0.562D-01
 Coeff:      0.403D-01 0.217D+00 0.572D-01-0.407D+00-0.136D+00 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.62D-06 DE= 1.27D-11 OVMax= 3.77D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.85D-09    CP:  1.00D+00  1.10D+00  4.77D-01  1.31D+00  7.37D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.34D+00  2.12D+00  1.24D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.35D+00
 E= -2747.58518261418     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 4.41D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58518261418     IErMin=19 ErrMin= 4.41D-09
 ErrMax= 4.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-15 BMatP= 3.07D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.07D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.85D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.96D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.307D-04-0.143D-03-0.716D-03 0.760D-04 0.126D-02 0.671D-03
 Coeff-Com: -0.210D-02-0.100D-01-0.637D-03 0.339D-01 0.522D-01-0.727D-01
 Coeff-Com: -0.119D+00 0.243D+00 0.874D+00
 Coeff:      0.307D-04-0.143D-03-0.716D-03 0.760D-04 0.126D-02 0.671D-03
 Coeff:     -0.210D-02-0.100D-01-0.637D-03 0.339D-01 0.522D-01-0.727D-01
 Coeff:     -0.119D+00 0.243D+00 0.874D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-09 MaxDP=3.60D-07 DE=-2.36D-11 OVMax= 8.87D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58518261     A.U. after   19 cycles
            NFock= 19  Conv=0.18D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146388512D+03 PE=-9.633941908609D+03 EE= 2.583744353994D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:51:44 2021, MaxMem=  4294967296 cpu:      2664.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12633900D+03


 **** Warning!!: The largest beta MO coefficient is  0.12637831D+03

 Leave Link  801 at Mon Jul 26 22:51:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:51:45 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:51:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:56:09 2021, MaxMem=  4294967296 cpu:      4211.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.08D+00 5.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-03 6.59D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-05 5.78D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-07 3.66D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-09 4.50D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-11 4.20D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-13 3.25D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-15 3.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:13:16 2021, MaxMem=  4294967296 cpu:     16415.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Mon Jul 26 23:13:24 2021, MaxMem=  4294967296 cpu:       136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:13:24 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:16:58 2021, MaxMem=  4294967296 cpu:      3423.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.39554235D-01-6.21347945D+00 4.06672154D+00
 Polarizability= 1.70103954D+02 3.69537296D+00 1.58987719D+02
                 5.96314636D+00-3.91917979D+00 1.36843553D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000034541   -0.000024502   -0.000007053
      2        6           0.000010508   -0.000001483   -0.000001797
      3        1           0.000002090   -0.000012421    0.000012374
      4        1           0.000027066    0.000016739    0.000003356
      5        1          -0.000013794   -0.000005536    0.000022400
      6        6          -0.000073331   -0.000044419   -0.000058811
      7        8          -0.000020205    0.000009596    0.000007603
      8        8           0.000027793    0.000044047    0.000017274
      9        1           0.000035619    0.000021596    0.000032768
     10        7          -0.000074075    0.000056542    0.000035172
     11        1           0.000049417    0.000042546    0.000043368
     12        1           0.000045398   -0.000035884   -0.000016790
     13        1          -0.000064301   -0.000219605   -0.000018250
     14        1           0.000080169    0.000122653    0.000055508
     15        6           0.000008512    0.000012601   -0.000004570
     16        1           0.000010239   -0.000011609   -0.000008425
     17        1           0.000024383   -0.000008776   -0.000016502
     18        6          -0.000012052   -0.000014212   -0.000028654
     19        1          -0.000023509   -0.000043170    0.000006957
     20        8           0.000010516   -0.000027031   -0.000022211
     21        6          -0.000097507    0.000008609   -0.000072582
     22        7           0.000041708   -0.000102628    0.000031741
     23        1          -0.000083835    0.000105772   -0.000006913
     24        8           0.000030139    0.000013115   -0.000013632
     25        1           0.000028754    0.000003187   -0.000002550
     26        1          -0.000000248   -0.000003222    0.000022104
     27       29           0.000067854    0.000095289   -0.000037112
     28       17          -0.000002766    0.000002203    0.000025225
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000219605 RMS     0.000047475
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 23:16:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000199038 RMS     0.000046140
 Search for a local minimum.
 Step number  16 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46140D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00118   0.00230   0.00259   0.00301   0.00392
     Eigenvalues ---    0.00502   0.00514   0.01207   0.01256   0.01329
     Eigenvalues ---    0.01545   0.01989   0.02090   0.02905   0.03299
     Eigenvalues ---    0.03794   0.03935   0.04038   0.04221   0.04418
     Eigenvalues ---    0.04612   0.04764   0.04810   0.04816   0.04872
     Eigenvalues ---    0.05013   0.05382   0.05793   0.05923   0.06051
     Eigenvalues ---    0.06324   0.07266   0.07407   0.08773   0.09192
     Eigenvalues ---    0.09671   0.11842   0.13064   0.13195   0.13640
     Eigenvalues ---    0.13810   0.14514   0.15421   0.16531   0.17317
     Eigenvalues ---    0.17560   0.18049   0.18581   0.20114   0.21366
     Eigenvalues ---    0.24534   0.24639   0.26603   0.30005   0.30505
     Eigenvalues ---    0.32523   0.34653   0.34753   0.36035   0.36111
     Eigenvalues ---    0.36207   0.36266   0.36290   0.36444   0.36839
     Eigenvalues ---    0.36954   0.36989   0.46915   0.46932   0.47652
     Eigenvalues ---    0.48165   0.49685   0.51553   0.56004   0.56272
     Eigenvalues ---    0.82875   0.83668   0.92283
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15
 RFO step:  Lambda=-1.43674713D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.97D-04 SmlDif=  1.00D-05
 RMS Error=  0.3118307930D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.07103   -0.07103
 Iteration  1 RMS(Cart)=  0.01154566 RMS(Int)=  0.00004034
 Iteration  2 RMS(Cart)=  0.00009619 RMS(Int)=  0.00001277
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001277
 ITry= 1 IFail=0 DXMaxC= 4.91D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88034   0.00000  -0.00009   0.00021   0.00012   2.88047
    R2        2.05179   0.00000  -0.00002   0.00001  -0.00001   2.05178
    R3        2.04880   0.00003   0.00000   0.00005   0.00006   2.04885
    R4        2.05117   0.00002   0.00002   0.00000   0.00002   2.05119
    R5        2.86280  -0.00004   0.00006   0.00014   0.00022   2.86301
    R6        2.77883  -0.00003  -0.00005  -0.00024  -0.00029   2.77854
    R7        2.05700   0.00007   0.00003   0.00012   0.00015   2.05715
    R8        2.30514   0.00001  -0.00003  -0.00005  -0.00007   2.30507
    R9        2.45961  -0.00002   0.00000   0.00011   0.00012   2.45972
   R10        3.80002   0.00005   0.00041   0.00276   0.00316   3.80318
   R11        1.81365   0.00000  -0.00001   0.00000   0.00000   1.81364
   R12        1.91330   0.00001   0.00002  -0.00003  -0.00002   1.91328
   R13        1.90721  -0.00020  -0.00001  -0.00038  -0.00039   1.90682
   R14        3.93005  -0.00011  -0.00023  -0.00368  -0.00392   3.92613
   R15        2.05598   0.00007  -0.00011   0.00028   0.00017   2.05615
   R16        2.88325   0.00006  -0.00005   0.00020   0.00015   2.88341
   R17        2.87533  -0.00004  -0.00012  -0.00010  -0.00022   2.87511
   R18        2.77993   0.00009   0.00026   0.00036   0.00062   2.78055
   R19        2.04898   0.00000   0.00000  -0.00003  -0.00003   2.04895
   R20        2.05096   0.00001  -0.00001  -0.00001  -0.00002   2.05094
   R21        2.05195   0.00000  -0.00003   0.00005   0.00002   2.05197
   R22        1.91237   0.00003   0.00000  -0.00006  -0.00006   1.91231
   R23        2.28695   0.00000   0.00002  -0.00007  -0.00005   2.28690
   R24        2.48138   0.00003   0.00002   0.00009   0.00011   2.48150
   R25        1.90891   0.00003  -0.00003   0.00000  -0.00003   1.90888
   R26        3.86500   0.00001   0.00040   0.00134   0.00174   3.86674
   R27        1.81206  -0.00002   0.00001  -0.00002   0.00000   1.81206
   R28        4.30706   0.00000   0.00094  -0.00155  -0.00061   4.30644
    A1        1.94524  -0.00001   0.00010  -0.00019  -0.00009   1.94514
    A2        1.90116  -0.00003  -0.00009  -0.00010  -0.00019   1.90097
    A3        1.95381   0.00000  -0.00001   0.00005   0.00004   1.95385
    A4        1.89883   0.00002  -0.00004   0.00017   0.00013   1.89897
    A5        1.89828   0.00001   0.00013  -0.00010   0.00003   1.89832
    A6        1.86408   0.00002  -0.00011   0.00019   0.00009   1.86417
    A7        1.99076  -0.00002   0.00050  -0.00083  -0.00032   1.99044
    A8        1.97685   0.00003   0.00018  -0.00016   0.00002   1.97687
    A9        1.90760   0.00001  -0.00008   0.00027   0.00019   1.90779
   A10        1.86882  -0.00001  -0.00015  -0.00029  -0.00046   1.86836
   A11        1.83432   0.00001  -0.00027   0.00090   0.00063   1.83495
   A12        1.87701  -0.00002  -0.00024   0.00023  -0.00001   1.87700
   A13        2.11711  -0.00001  -0.00026   0.00018  -0.00009   2.11702
   A14        2.09678  -0.00005   0.00022  -0.00042  -0.00020   2.09658
   A15        2.06887   0.00006   0.00003   0.00026   0.00029   2.06916
   A16        2.03602  -0.00001  -0.00013  -0.00148  -0.00165   2.03437
   A17        1.98733  -0.00002   0.00010  -0.00004   0.00006   1.98739
   A18        1.91629   0.00005   0.00018   0.00072   0.00091   1.91720
   A19        1.90806   0.00002   0.00019   0.00107   0.00128   1.90934
   A20        1.94441   0.00004  -0.00032   0.00083   0.00046   1.94487
   A21        1.84299  -0.00001  -0.00004   0.00028   0.00023   1.84323
   A22        1.84155  -0.00003   0.00012   0.00069   0.00083   1.84238
   A23        2.00546  -0.00007  -0.00010  -0.00351  -0.00359   2.00187
   A24        1.90349  -0.00006  -0.00009   0.00020   0.00010   1.90359
   A25        1.83953  -0.00002  -0.00037  -0.00010  -0.00048   1.83905
   A26        1.88083   0.00012   0.00039   0.00074   0.00113   1.88196
   A27        1.98212   0.00013   0.00007  -0.00116  -0.00109   1.98102
   A28        1.95777   0.00001  -0.00019  -0.00034  -0.00053   1.95724
   A29        1.89392  -0.00017   0.00022   0.00077   0.00099   1.89491
   A30        1.90279   0.00001  -0.00006   0.00027   0.00021   1.90300
   A31        1.95813   0.00003  -0.00003   0.00010   0.00007   1.95820
   A32        1.93973   0.00003   0.00008  -0.00028  -0.00019   1.93954
   A33        1.86593  -0.00002   0.00004   0.00013   0.00017   1.86610
   A34        1.89838  -0.00002   0.00006   0.00010   0.00016   1.89854
   A35        1.89662  -0.00003  -0.00009  -0.00029  -0.00039   1.89624
   A36        2.13752  -0.00006   0.00013   0.00062   0.00076   2.13827
   A37        2.06536   0.00006   0.00000  -0.00046  -0.00047   2.06489
   A38        2.07969   0.00000  -0.00013  -0.00014  -0.00027   2.07942
   A39        1.91600  -0.00001  -0.00032   0.00013  -0.00019   1.91580
   A40        1.91129   0.00006   0.00009  -0.00002   0.00007   1.91135
   A41        2.02309  -0.00007   0.00038   0.00018   0.00056   2.02365
   A42        1.84481   0.00002   0.00002   0.00043   0.00045   1.84526
   A43        1.77974   0.00001  -0.00081   0.00040  -0.00041   1.77933
   A44        1.97571  -0.00001   0.00052  -0.00101  -0.00050   1.97521
   A45        1.98548   0.00004   0.00016  -0.00001   0.00016   1.98563
   A46        1.38924  -0.00002  -0.00022  -0.00022  -0.00043   1.38881
   A47        1.63163   0.00000  -0.00020   0.00150   0.00142   1.63305
   A48        1.71197  -0.00001   0.00192  -0.00313  -0.00121   1.71076
   A49        2.65033  -0.00005  -0.00509   0.00321  -0.00189   2.64845
   A50        1.61521   0.00006  -0.00009   0.00188   0.00180   1.61701
   A51        3.10121  -0.00003   0.00171  -0.00335  -0.00164   3.09957
   A52        2.98630  -0.00007  -0.00177  -0.00162  -0.00339   2.98291
    D1       -1.00760   0.00000  -0.00043   0.00144   0.00102  -1.00658
    D2        1.13603   0.00000  -0.00010   0.00026   0.00016   1.13620
    D3       -3.05482  -0.00001  -0.00034   0.00064   0.00030  -3.05452
    D4       -3.10283   0.00000  -0.00039   0.00142   0.00104  -3.10179
    D5       -0.95920   0.00000  -0.00006   0.00024   0.00018  -0.95901
    D6        1.13313  -0.00001  -0.00030   0.00062   0.00032   1.13345
    D7        1.12292   0.00000  -0.00019   0.00121   0.00102   1.12394
    D8       -3.01664   0.00000   0.00014   0.00003   0.00017  -3.01647
    D9       -0.92431  -0.00001  -0.00011   0.00041   0.00031  -0.92400
   D10        2.41699   0.00001   0.00220  -0.00548  -0.00329   2.41370
   D11       -0.75656  -0.00003   0.00171  -0.00500  -0.00328  -0.75984
   D12        0.21553  -0.00001   0.00174  -0.00447  -0.00274   0.21279
   D13       -2.95802  -0.00005   0.00125  -0.00398  -0.00273  -2.96076
   D14       -1.77717   0.00001   0.00220  -0.00502  -0.00282  -1.77999
   D15        1.33246  -0.00002   0.00172  -0.00453  -0.00282   1.32965
   D16       -0.52726   0.00000  -0.00346   0.00224  -0.00123  -0.52849
   D17        1.48693   0.00003  -0.00331   0.00359   0.00029   1.48722
   D18       -2.56081  -0.00002  -0.00353   0.00045  -0.00308  -2.56390
   D19        1.68248  -0.00001  -0.00281   0.00084  -0.00197   1.68051
   D20       -2.58652   0.00002  -0.00265   0.00219  -0.00046  -2.58698
   D21       -0.35108  -0.00003  -0.00287  -0.00095  -0.00383  -0.35491
   D22       -2.63697  -0.00002  -0.00331   0.00184  -0.00147  -2.63844
   D23       -0.62278   0.00002  -0.00315   0.00320   0.00005  -0.62274
   D24        1.61266  -0.00003  -0.00337   0.00005  -0.00333   1.60933
   D25        0.04481   0.00003   0.00038   0.00731   0.00768   0.05250
   D26       -3.06532   0.00007   0.00085   0.00684   0.00769  -3.05763
   D27        0.03530  -0.00002   0.00155  -0.00296  -0.00141   0.03388
   D28       -3.13738  -0.00005   0.00107  -0.00249  -0.00141  -3.13879
   D29       -0.20021  -0.00003  -0.00164  -0.00576  -0.00740  -0.20761
   D30       -2.86171   0.00002   0.00356  -0.00872  -0.00514  -2.86685
   D31        0.30816   0.00003   0.00250   0.00329   0.00580   0.31395
   D32       -2.67814   0.00010   0.00427   0.00491   0.00919  -2.66896
   D33        1.66524   0.00003   0.00496   0.00425   0.00919   1.67443
   D34       -1.77052  -0.00004   0.00239   0.00156   0.00396  -1.76656
   D35        1.52637   0.00003   0.00416   0.00318   0.00735   1.53372
   D36       -0.41344  -0.00004   0.00485   0.00252   0.00736  -0.40608
   D37        2.49018   0.00003   0.00241   0.00263   0.00505   2.49523
   D38       -0.49612   0.00010   0.00419   0.00426   0.00844  -0.48768
   D39       -2.43592   0.00003   0.00487   0.00359   0.00845  -2.42748
   D40       -1.12725  -0.00003   0.00012  -0.00131  -0.00119  -1.12844
   D41        0.93615  -0.00003   0.00011  -0.00092  -0.00081   0.93534
   D42        3.06362  -0.00004   0.00003  -0.00143  -0.00140   3.06223
   D43        3.11029  -0.00005   0.00061  -0.00060   0.00001   3.11030
   D44       -1.10949  -0.00005   0.00060  -0.00021   0.00039  -1.10910
   D45        1.01798  -0.00005   0.00052  -0.00072  -0.00020   1.01778
   D46        0.95491   0.00007   0.00042  -0.00047  -0.00004   0.95487
   D47        3.01832   0.00007   0.00041  -0.00008   0.00034   3.01866
   D48       -1.13739   0.00007   0.00033  -0.00059  -0.00025  -1.13765
   D49        1.82167   0.00003   0.00144   0.00458   0.00602   1.82769
   D50       -1.28177   0.00001   0.00152   0.00388   0.00540  -1.27637
   D51       -2.37898   0.00001   0.00112   0.00410   0.00523  -2.37375
   D52        0.80077  -0.00001   0.00120   0.00340   0.00460   0.80538
   D53       -0.18913  -0.00002   0.00108   0.00342   0.00450  -0.18462
   D54        2.99063  -0.00004   0.00116   0.00272   0.00388   2.99451
   D55        2.65771   0.00004  -0.00434  -0.00928  -0.01363   2.64409
   D56        0.63968  -0.00002  -0.00424  -0.00986  -0.01410   0.62558
   D57       -1.62145   0.00000  -0.00537  -0.00857  -0.01394  -1.63539
   D58        0.56231   0.00004  -0.00436  -0.00981  -0.01417   0.54814
   D59       -1.45572  -0.00002  -0.00426  -0.01038  -0.01464  -1.47037
   D60        2.56633   0.00000  -0.00539  -0.00910  -0.01449   2.55184
   D61       -1.64175   0.00000  -0.00447  -0.00864  -0.01312  -1.65486
   D62        2.62341  -0.00006  -0.00438  -0.00921  -0.01359   2.60982
   D63        0.36228  -0.00004  -0.00550  -0.00793  -0.01343   0.34884
   D64       -0.02789   0.00000  -0.00041   0.00009  -0.00031  -0.02821
   D65       -3.13262  -0.00002  -0.00034  -0.00060  -0.00094  -3.13356
   D66        1.40475   0.00010   0.01134   0.00626   0.01761   1.42236
   D67       -2.19291   0.00007   0.00655   0.00929   0.01584  -2.17707
   D68       -2.79829   0.00006   0.01060   0.00678   0.01738  -2.78091
   D69       -0.11276   0.00003   0.00580   0.00981   0.01561  -0.09715
   D70       -0.82488   0.00009   0.01039   0.00708   0.01747  -0.80741
   D71        1.86065   0.00005   0.00560   0.01010   0.01570   1.87635
         Item               Value     Threshold  Converged?
 Maximum Force            0.000199     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.049062     0.001800     NO 
 RMS     Displacement     0.011525     0.001200     NO 
 Predicted change in Energy=-6.610470D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:16:59 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.159680    2.228017   -0.954570
      2          6           0       -2.007159    1.587612   -0.189718
      3          1           0       -3.675736    1.502323   -1.575790
      4          1           0       -2.766555    3.014412   -1.589031
      5          1           0       -3.879998    2.692625   -0.288638
      6          6           0       -2.421708    0.430992    0.696696
      7          8           0       -1.751590   -0.585860    0.766262
      8          8           0       -3.492377    0.521997    1.431286
      9          1           0       -3.969221    1.347709    1.322123
     10          7           0       -0.931588    1.096840   -1.063896
     11          1           0       -1.571642    2.321652    0.485967
     12          1           0       -1.316438    0.813351   -1.956426
     13          1           0       -0.296050    1.852974   -1.270110
     14          1           0        2.619003    1.528829   -0.925278
     15          6           0        2.728445    0.550800   -0.461196
     16          1           0        4.430518   -0.031195   -1.621842
     17          1           0        4.871271    0.846694   -0.181874
     18          6           0        4.183275    0.105055   -0.574977
     19          1           0        2.179045   -1.316993   -1.098173
     20          8           0        1.187947    0.326405    1.365047
     21          6           0        2.259633    0.731163    0.974937
     22          7           0        1.809728   -0.375825   -1.141163
     23          1           0        1.763116   -0.144615   -2.123375
     24          8           0        3.035863    1.388402    1.805523
     25          1           0        4.347430   -0.832394   -0.052170
     26          1           0        3.861831    1.679051    1.414639
     27         29           0       -0.032091   -0.603730   -0.279386
     28         17           0        0.199448   -2.866070   -0.132869
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524277   0.000000
     3  H    1.085754   2.170857   0.000000
     4  H    1.084206   2.137876   1.764426   0.000000
     5  H    1.085442   2.176779   1.765022   1.741931   0.000000
     6  C    2.549624   1.515042   2.807940   3.466630   2.865742
     7  O    3.586347   2.388136   3.680767   4.420352   4.048629
     8  O    2.951864   2.443167   3.168148   3.982620   2.796429
     9  H    2.571698   2.488555   2.916837   3.563583   2.100312
    10  N    2.501181   1.470339   2.820780   2.705541   3.441029
    11  H    2.146108   1.088595   3.057671   2.492659   2.462954
    12  H    2.530324   2.048861   2.487138   2.661295   3.589573
    13  H    2.905271   2.040969   3.411550   2.748462   3.809591
    14  H    5.820902   4.684643   6.328318   5.625990   6.633005
    15  C    6.142189   4.855370   6.569722   6.126697   6.949008
    16  H    7.947352   6.790817   8.250161   7.815028   8.846542
    17  H    8.185431   6.918223   8.684709   8.063217   8.944471
    18  C    7.653108   6.377137   8.044753   7.602158   8.473127
    19  H    6.410126   5.175551   6.515760   6.592494   7.310567
    20  O    5.281913   3.770496   5.804025   5.620501   5.832472
    21  C    5.944117   4.505046   6.506113   6.086848   6.568030
    22  N    5.613362   4.396471   5.814349   5.712850   6.520366
    23  H    5.588328   4.577621   5.709060   5.548234   6.577304
    24  O    6.834312   5.427038   7.516103   6.916282   7.342727
    25  H    8.157030   6.801187   8.493734   8.232171   8.953896
    26  H    7.430756   6.085011   8.111030   7.398697   7.991521
    27  Cu   4.272760   2.951426   4.403665   4.720531   5.066797
    28  Cl   6.157000   4.970677   6.015141   6.745194   6.896755
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219788   0.000000
     8  O    1.301629   2.167935   0.000000
     9  H    1.904292   2.994254   0.959738   0.000000
    10  N    2.400728   2.617892   3.621328   3.870819   0.000000
    11  H    2.083654   2.926528   2.796714   2.719579   2.076514
    12  H    2.899461   3.091953   4.036854   4.251080   1.012464
    13  H    3.226263   3.494755   4.391531   4.524063   1.009045
    14  H    5.407847   5.141527   6.626921   6.963356   3.579460
    15  C    5.280070   4.782192   6.502380   6.976677   3.749300
    16  H    7.248602   6.650500   8.508812   9.006883   5.507808
    17  H    7.357461   6.842036   8.523985   8.981499   5.874837
    18  C    6.734180   6.123635   7.944468   8.462055   5.233021
    19  H    5.238696   4.411413   6.476502   7.124581   3.937487
    20  O    3.672497   3.135546   4.684877   5.257498   3.314477
    21  C    4.699199   4.227056   5.773874   6.268915   3.804531
    22  N    4.683346   4.045413   5.961199   6.514185   3.112801
    23  H    5.079062   4.571417   6.379671   6.852604   3.150419
    24  O    5.650770   5.281806   6.596107   7.021861   4.905022
    25  H    6.926627   6.158624   8.093058   8.706792   5.710829
    26  H    6.446390   6.087750   7.444691   7.838605   5.427612
    27  Cu   2.780945   2.012555   4.020851   4.676959   2.077616
    28  Cl   4.292930   3.132785   5.249299   6.103338   4.225009
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.881906   0.000000
    13  H    2.220495   1.610291   0.000000
    14  H    4.492403   4.130723   2.953222   0.000000
    15  C    4.745922   4.320384   3.390806   1.088067   0.000000
    16  H    6.782674   5.818308   5.100417   2.490073   2.140764
    17  H    6.643240   6.437226   5.375692   2.467927   2.181118
    18  C    6.257633   5.714624   4.858270   2.144013   1.525833
    19  H    5.460484   4.182507   4.025463   2.884816   2.048470
    20  O    3.516976   4.188226   3.387729   2.956236   2.399719
    21  C    4.177010   4.624708   3.581929   2.091945   1.521445
    22  N    4.621428   3.442631   3.068953   2.080683   1.471404
    23  H    4.900178   3.229431   2.993090   2.228990   2.044089
    24  O    4.882753   5.781476   4.558178   2.766002   2.436001
    25  H    6.728522   6.197908   5.500590   3.053711   2.168327
    26  H    5.549594   6.239229   4.952384   2.653751   2.465010
    27  Cu   3.393205   2.543644   2.662067   3.463132   2.997758
    28  Cl   5.516536   4.377374   4.879365   5.079104   4.263640
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743117   0.000000
    18  C    1.084260   1.085309   0.000000
    19  H    2.645116   3.573405   2.512547   0.000000
    20  O    4.423082   4.028715   3.575567   3.122577   0.000000
    21  C    3.469466   2.858708   2.548460   2.915343   1.210176
    22  N    2.686701   3.433341   2.487074   1.011949   2.675972
    23  H    2.716511   3.796412   2.883928   1.611988   3.566758
    24  O    3.963225   2.758971   2.937740   4.060142   2.176385
    25  H    1.764283   1.763681   1.085856   2.455779   3.651528
    26  H    3.531085   2.064132   2.557218   4.257026   2.996960
    27  Cu   4.695196   5.114312   4.284747   2.463388   2.248956
    28  Cl   5.306177   5.967658   4.989381   2.692630   3.662346
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.430168   0.000000
    23  H    3.257768   1.010134   0.000000
    24  O    1.313152   3.646761   4.405254   0.000000
    25  H    2.803312   2.798980   3.382544   3.178549   0.000000
    26  H    1.912816   3.868561   4.499767   0.958901   2.948676
    27  Cu   2.933814   2.046191   2.614163   4.210437   4.391368
    28  Cl   4.290884   3.132248   3.716650   5.468377   4.620401
                   26         27         28
    26  H    0.000000
    27  Cu   4.821145   0.000000
    28  Cl   6.038704   2.278872   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.80D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.561786   -1.585547    1.198794
      2          6           0       -2.334376   -1.209968    0.376708
      3          1           0       -3.956297   -0.729165    1.737156
      4          1           0       -3.284506   -2.350994    1.914832
      5          1           0       -4.350801   -2.003890    0.581844
      6          6           0       -2.579908   -0.103872   -0.629084
      7          8           0       -1.765416    0.787505   -0.802096
      8          8           0       -3.659886   -0.109455   -1.355620
      9          1           0       -4.254171   -0.837869   -1.162394
     10          7           0       -1.188004   -0.797468    1.199856
     11          1           0       -2.021321   -2.068159   -0.215360
     12          1           0       -1.516338   -0.366979    2.055403
     13          1           0       -0.671107   -1.614709    1.488137
     14          1           0        2.255708   -1.771116    1.126458
     15          6           0        2.505872   -0.875013    0.562270
     16          1           0        4.288365   -0.437005    1.663967
     17          1           0        4.576818   -1.517791    0.327122
     18          6           0        4.012287   -0.643854    0.636050
     19          1           0        2.250144    1.110720    0.995508
     20          8           0        0.997143   -0.614686   -1.285598
     21          6           0        1.999966   -1.132828   -0.849249
     22          7           0        1.744107    0.245668    1.135695
     23          1           0        1.673787    0.128736    2.136571
     24          8           0        2.659729   -1.983103   -1.601654
     25          1           0        4.309816    0.197945    0.018042
     26          1           0        3.436789   -2.352009   -1.177887
     27         29           0       -0.051673    0.656262    0.244918
     28         17           0        0.515530    2.829865   -0.138474
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7030961      0.3486324      0.2911549
 Leave Link  202 at Mon Jul 26 23:16:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.6743873002 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    294.801 Ang**2
 GePol: Cavity volume                                =    304.835 Ang**3
 Leave Link  301 at Mon Jul 26 23:16:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.05D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:16:59 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:16:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001378    0.000364    0.001109 Ang=   0.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04894648823    
 Leave Link  401 at Mon Jul 26 23:17:02 2021, MaxMem=  4294967296 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2188.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.06D-15 for   1606    791.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    160.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.32D-13 for   1195   1171.
 E= -2747.58487005034    
 DIIS: error= 1.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58487005034     IErMin= 1 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 2.57D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.54D-04 MaxDP=1.01D-01              OVMax= 2.66D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.30D-04    CP:  1.01D+00
 E= -2747.58517426654     Delta-E=       -0.000304216200 Rises=F Damp=F
 DIIS: error= 5.76D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58517426654     IErMin= 2 ErrMin= 5.76D-05
 ErrMax= 5.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.57D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-01 0.103D+01
 Coeff:     -0.350D-01 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=7.90D-03 DE=-3.04D-04 OVMax= 8.15D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  1.01D+00  1.04D+00
 E= -2747.58518608096     Delta-E=       -0.000011814423 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58518608096     IErMin= 3 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 2.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.141D+00 0.870D+00
 Coeff:     -0.110D-01 0.141D+00 0.870D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=4.44D-03 DE=-1.18D-05 OVMax= 3.33D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.94D-05    CP:  1.01D+00  1.05D+00  1.11D+00
 E= -2747.58518705210     Delta-E=       -0.000000971142 Rises=F Damp=F
 DIIS: error= 2.43D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58518705210     IErMin= 4 ErrMin= 2.43D-05
 ErrMax= 2.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-03-0.111D+00 0.439D+00 0.672D+00
 Coeff:      0.514D-03-0.111D+00 0.439D+00 0.672D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=3.38D-03 DE=-9.71D-07 OVMax= 2.35D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.02D-06    CP:  1.01D+00  1.05D+00  1.20D+00  5.32D-01
 E= -2747.58518768758     Delta-E=       -0.000000635483 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58518768758     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-03-0.387D-01 0.102D+00 0.203D+00 0.733D+00
 Coeff:      0.509D-03-0.387D-01 0.102D+00 0.203D+00 0.733D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.29D-06 MaxDP=7.24D-04 DE=-6.35D-07 OVMax= 2.05D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  1.01D+00  1.05D+00  1.21D+00  6.75D-01  9.79D-01
 E= -2747.58518786107     Delta-E=       -0.000000173490 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58518786107     IErMin= 6 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-04 0.413D-01-0.188D+00-0.265D+00 0.330D+00 0.108D+01
 Coeff:     -0.320D-04 0.413D-01-0.188D+00-0.265D+00 0.330D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.97D-06 MaxDP=3.33D-04 DE=-1.73D-07 OVMax= 3.80D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  1.01D+00  1.05D+00  1.23D+00  6.50D-01  1.55D+00
                    CP:  1.77D+00
 E= -2747.58518813282     Delta-E=       -0.000000271751 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58518813282     IErMin= 7 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-03 0.409D-01-0.122D+00-0.220D+00-0.511D+00 0.228D+00
 Coeff-Com:  0.158D+01
 Coeff:     -0.421D-03 0.409D-01-0.122D+00-0.220D+00-0.511D+00 0.228D+00
 Coeff:      0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.49D-06 MaxDP=9.27D-04 DE=-2.72D-07 OVMax= 6.38D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  1.01D+00  1.06D+00  1.20D+00  7.62D-01  2.29D+00
                    CP:  3.00D+00  1.80D+00
 E= -2747.58518848453     Delta-E=       -0.000000351710 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58518848453     IErMin= 8 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-08 BMatP= 8.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03-0.127D-01 0.976D-01 0.108D+00-0.646D+00-0.841D+00
 Coeff-Com:  0.975D+00 0.132D+01
 Coeff:     -0.230D-03-0.127D-01 0.976D-01 0.108D+00-0.646D+00-0.841D+00
 Coeff:      0.975D+00 0.132D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=8.44D-04 DE=-3.52D-07 OVMax= 8.09D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.35D-06    CP:  1.01D+00  1.07D+00  1.18D+00  7.25D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.52D+00
 E= -2747.58518875956     Delta-E=       -0.000000275026 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58518875956     IErMin= 9 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 5.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.352D-01 0.143D+00 0.214D+00-0.107D+00-0.691D+00
 Coeff-Com: -0.403D+00 0.916D+00 0.963D+00
 Coeff:      0.118D-03-0.352D-01 0.143D+00 0.214D+00-0.107D+00-0.691D+00
 Coeff:     -0.403D+00 0.916D+00 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.40D-06 MaxDP=8.85D-04 DE=-2.75D-07 OVMax= 5.96D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.74D-06    CP:  1.01D+00  1.07D+00  1.17D+00  8.34D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2747.58518884380     Delta-E=       -0.000000084241 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58518884380     IErMin=10 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04-0.103D-01 0.314D-01 0.548D-01 0.869D-01-0.721D-01
 Coeff-Com: -0.342D+00 0.693D-01 0.327D+00 0.856D+00
 Coeff:      0.914D-04-0.103D-01 0.314D-01 0.548D-01 0.869D-01-0.721D-01
 Coeff:     -0.342D+00 0.693D-01 0.327D+00 0.856D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=1.41D-04 DE=-8.42D-08 OVMax= 1.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.75D-07    CP:  1.01D+00  1.07D+00  1.16D+00  8.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.32D+00
 E= -2747.58518884955     Delta-E=       -0.000000005747 Rises=F Damp=F
 DIIS: error= 9.75D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58518884955     IErMin=11 ErrMin= 9.75D-07
 ErrMax= 9.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 2.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-05 0.407D-02-0.183D-01-0.258D-01 0.284D-01 0.105D+00
 Coeff-Com:  0.679D-02-0.131D+00-0.115D+00 0.143D+00 0.100D+01
 Coeff:     -0.379D-05 0.407D-02-0.183D-01-0.258D-01 0.284D-01 0.105D+00
 Coeff:      0.679D-02-0.131D+00-0.115D+00 0.143D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.45D-07 MaxDP=1.31D-04 DE=-5.75D-09 OVMax= 3.19D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.01D+00  1.07D+00  1.16D+00  8.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.38D+00
                    CP:  1.30D+00
 E= -2747.58518885074     Delta-E=       -0.000000001193 Rises=F Damp=F
 DIIS: error= 8.32D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58518885074     IErMin=12 ErrMin= 8.32D-07
 ErrMax= 8.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 6.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04 0.237D-02-0.804D-02-0.128D-01-0.127D-01 0.317D-01
 Coeff-Com:  0.531D-01-0.220D-01-0.810D-01-0.123D+00 0.160D+00 0.101D+01
 Coeff:     -0.163D-04 0.237D-02-0.804D-02-0.128D-01-0.127D-01 0.317D-01
 Coeff:      0.531D-01-0.220D-01-0.810D-01-0.123D+00 0.160D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=4.03D-05 DE=-1.19D-09 OVMax= 1.03D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.01D+00  1.07D+00  1.16D+00  8.31D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.38D+00
                    CP:  1.38D+00  1.53D+00
 E= -2747.58518885135     Delta-E=       -0.000000000611 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58518885135     IErMin=13 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 3.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-05-0.409D-02 0.186D-01 0.265D-01-0.322D-01-0.107D+00
 Coeff-Com: -0.875D-02 0.145D+00 0.113D+00-0.167D+00-0.106D+01 0.858D-01
 Coeff-Com:  0.199D+01
 Coeff:      0.256D-05-0.409D-02 0.186D-01 0.265D-01-0.322D-01-0.107D+00
 Coeff:     -0.875D-02 0.145D+00 0.113D+00-0.167D+00-0.106D+01 0.858D-01
 Coeff:      0.199D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.07D-07 MaxDP=1.29D-04 DE=-6.11D-10 OVMax= 3.09D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.01D+00  1.07D+00  1.16D+00  8.22D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.36D+00
                    CP:  1.63D+00  2.78D+00  2.94D+00
 E= -2747.58518885281     Delta-E=       -0.000000001453 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58518885281     IErMin=14 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.367D-02 0.141D-01 0.213D-01 0.215D-02-0.722D-01
 Coeff-Com: -0.489D-01 0.679D-01 0.127D+00 0.371D-01-0.555D+00-0.913D+00
 Coeff-Com:  0.818D+00 0.150D+01
 Coeff:      0.155D-04-0.367D-02 0.141D-01 0.213D-01 0.215D-02-0.722D-01
 Coeff:     -0.489D-01 0.679D-01 0.127D+00 0.371D-01-0.555D+00-0.913D+00
 Coeff:      0.818D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=2.30D-04 DE=-1.45D-09 OVMax= 3.75D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.01D+00  1.07D+00  1.16D+00  8.02D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.33D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  2.57D+00
 E= -2747.58518885368     Delta-E=       -0.000000000870 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58518885368     IErMin=15 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-05 0.497D-03-0.302D-02-0.384D-02 0.140D-01 0.183D-01
 Coeff-Com: -0.103D-01-0.379D-01-0.797D-03 0.707D-01 0.229D+00-0.295D+00
 Coeff-Com: -0.476D+00 0.419D+00 0.108D+01
 Coeff:      0.322D-05 0.497D-03-0.302D-02-0.384D-02 0.140D-01 0.183D-01
 Coeff:     -0.103D-01-0.379D-01-0.797D-03 0.707D-01 0.229D+00-0.295D+00
 Coeff:     -0.476D+00 0.419D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.00D-07 MaxDP=9.68D-05 DE=-8.70D-10 OVMax= 1.57D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.51D-08    CP:  1.01D+00  1.07D+00  1.16D+00  7.93D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.31D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2747.58518885382     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58518885382     IErMin=16 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-05 0.111D-02-0.480D-02-0.685D-02 0.669D-02 0.256D-01
 Coeff-Com:  0.676D-02-0.355D-01-0.294D-01 0.257D-01 0.243D+00 0.649D-01
 Coeff-Com: -0.424D+00-0.145D+00 0.540D+00 0.733D+00
 Coeff:     -0.204D-05 0.111D-02-0.480D-02-0.685D-02 0.669D-02 0.256D-01
 Coeff:      0.676D-02-0.355D-01-0.294D-01 0.257D-01 0.243D+00 0.649D-01
 Coeff:     -0.424D+00-0.145D+00 0.540D+00 0.733D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=2.56D-05 DE=-1.43D-10 OVMax= 4.10D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  1.01D+00  1.07D+00  1.16D+00  7.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.31D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.48D+00
 E= -2747.58518885389     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58518885389     IErMin=17 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05 0.258D-03-0.957D-03-0.143D-02-0.318D-03 0.393D-02
 Coeff-Com:  0.499D-02-0.494D-02-0.821D-02-0.578D-02 0.347D-01 0.737D-01
 Coeff-Com: -0.429D-01-0.125D+00-0.314D-01 0.227D+00 0.876D+00
 Coeff:     -0.127D-05 0.258D-03-0.957D-03-0.143D-02-0.318D-03 0.393D-02
 Coeff:      0.499D-02-0.494D-02-0.821D-02-0.578D-02 0.347D-01 0.737D-01
 Coeff:     -0.429D-01-0.125D+00-0.314D-01 0.227D+00 0.876D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.57D-08 MaxDP=1.42D-05 DE=-7.19D-11 OVMax= 9.88D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.01D+00  1.07D+00  1.16D+00  7.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.30D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.70D+00  1.27D+00
 E= -2747.58518885389     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58518885389     IErMin=17 ErrMin= 2.31D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-06-0.269D-03 0.121D-02 0.171D-02-0.210D-02-0.723D-02
 Coeff-Com:  0.489D-04 0.909D-02 0.712D-02-0.103D-01-0.655D-01 0.260D-02
 Coeff-Com:  0.121D+00 0.668D-02-0.176D+00-0.167D+00 0.231D+00 0.105D+01
 Coeff:      0.251D-06-0.269D-03 0.121D-02 0.171D-02-0.210D-02-0.723D-02
 Coeff:      0.489D-04 0.909D-02 0.712D-02-0.103D-01-0.655D-01 0.260D-02
 Coeff:      0.121D+00 0.668D-02-0.176D+00-0.167D+00 0.231D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=1.01D-05 DE=-2.73D-12 OVMax= 7.64D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.20D-09    CP:  1.01D+00  1.07D+00  1.16D+00  7.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.30D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.86D+00  1.41D+00  1.66D+00
 E= -2747.58518885385     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58518885389     IErMin=19 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 6.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-06-0.836D-04 0.317D-03 0.490D-03-0.632D-04-0.140D-02
 Coeff-Com: -0.137D-02 0.191D-02 0.238D-02 0.104D-02-0.128D-01-0.192D-01
 Coeff-Com:  0.175D-01 0.325D-01 0.158D-02-0.667D-01-0.212D+00 0.590D-01
 Coeff-Com:  0.120D+01
 Coeff:      0.340D-06-0.836D-04 0.317D-03 0.490D-03-0.632D-04-0.140D-02
 Coeff:     -0.137D-02 0.191D-02 0.238D-02 0.104D-02-0.128D-01-0.192D-01
 Coeff:      0.175D-01 0.325D-01 0.158D-02-0.667D-01-0.212D+00 0.590D-01
 Coeff:      0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.82D-06 DE= 4.73D-11 OVMax= 6.61D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  1.01D+00  1.07D+00  1.16D+00  7.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.30D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.94D+00  1.48D+00  1.85D+00  1.44D+00
 E= -2747.58518885385     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58518885389     IErMin=20 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 3.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-06 0.164D-03-0.737D-03-0.103D-02 0.127D-02 0.451D-02
 Coeff-Com: -0.273D-03-0.531D-02-0.452D-02 0.677D-02 0.399D-01-0.256D-02
 Coeff-Com: -0.742D-01-0.204D-02 0.110D+00 0.961D-01-0.163D+00-0.633D+00
 Coeff-Com:  0.390D-01 0.159D+01
 Coeff:     -0.152D-06 0.164D-03-0.737D-03-0.103D-02 0.127D-02 0.451D-02
 Coeff:     -0.273D-03-0.531D-02-0.452D-02 0.677D-02 0.399D-01-0.256D-02
 Coeff:     -0.742D-01-0.204D-02 0.110D+00 0.961D-01-0.163D+00-0.633D+00
 Coeff:      0.390D-01 0.159D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=3.46D-06 DE=-7.28D-12 OVMax= 9.40D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58518885377     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58518885389     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-03-0.439D-03-0.635D-03 0.383D-03 0.228D-02 0.812D-03
 Coeff-Com: -0.268D-02-0.310D-02 0.123D-02 0.200D-01 0.138D-01-0.330D-01
 Coeff-Com: -0.241D-01 0.261D-01 0.727D-01 0.132D+00-0.188D+00-0.103D+01
 Coeff-Com:  0.455D+00 0.156D+01
 Coeff:      0.105D-03-0.439D-03-0.635D-03 0.383D-03 0.228D-02 0.812D-03
 Coeff:     -0.268D-02-0.310D-02 0.123D-02 0.200D-01 0.138D-01-0.330D-01
 Coeff:     -0.241D-01 0.261D-01 0.727D-01 0.132D+00-0.188D+00-0.103D+01
 Coeff:      0.455D+00 0.156D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.07D-08 MaxDP=4.22D-06 DE= 8.64D-11 OVMax= 1.16D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00
 E= -2747.58518885374     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 7.81D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58518885389     IErMin=20 ErrMin= 7.81D-09
 ErrMax= 7.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 1.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-04 0.241D-04-0.375D-03-0.509D-03 0.711D-03 0.702D-03
 Coeff-Com:  0.968D-04-0.243D-02-0.682D-02 0.720D-02 0.162D-01-0.880D-02
 Coeff-Com: -0.360D-01-0.220D-01 0.103D+00 0.254D+00-0.173D+00-0.781D+00
 Coeff-Com:  0.169D+00 0.148D+01
 Coeff:      0.279D-04 0.241D-04-0.375D-03-0.509D-03 0.711D-03 0.702D-03
 Coeff:      0.968D-04-0.243D-02-0.682D-02 0.720D-02 0.162D-01-0.880D-02
 Coeff:     -0.360D-01-0.220D-01 0.103D+00 0.254D+00-0.173D+00-0.781D+00
 Coeff:      0.169D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=3.07D-06 DE= 2.36D-11 OVMax= 9.43D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.60D-09    CP:  1.00D+00  1.72D+00
 E= -2747.58518885378     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 2.84D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58518885389     IErMin=20 ErrMin= 2.84D-09
 ErrMax= 2.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 4.75D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.78D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.79D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.24D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.37D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.38D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.129D-03-0.169D-03-0.490D-03-0.140D-02 0.586D-03 0.244D-02
 Coeff-Com:  0.445D-02-0.648D-02-0.547D-01-0.328D-01 0.314D+00 0.608D-01
 Coeff-Com: -0.471D+00-0.281D+00 0.147D+01
 Coeff:      0.129D-03-0.169D-03-0.490D-03-0.140D-02 0.586D-03 0.244D-02
 Coeff:      0.445D-02-0.648D-02-0.547D-01-0.328D-01 0.314D+00 0.608D-01
 Coeff:     -0.471D+00-0.281D+00 0.147D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=2.45D-06 DE=-3.91D-11 OVMax= 3.32D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.93D-09    CP:  1.00D+00  2.05D+00  1.07D+00
 E= -2747.58518885379     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 9.40D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.58518885389     IErMin=16 ErrMin= 9.40D-10
 ErrMax= 9.40D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-15 BMatP= 1.12D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.29D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.432D-04 0.230D-03-0.107D-02-0.115D-02 0.163D-02 0.505D-02
 Coeff-Com:  0.269D-02-0.186D-01-0.347D-01 0.737D-01 0.129D+00-0.111D+00
 Coeff-Com: -0.334D+00 0.232D+00 0.106D+01
 Coeff:     -0.432D-04 0.230D-03-0.107D-02-0.115D-02 0.163D-02 0.505D-02
 Coeff:      0.269D-02-0.186D-01-0.347D-01 0.737D-01 0.129D+00-0.111D+00
 Coeff:     -0.334D+00 0.232D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=5.88D-07 DE=-4.55D-12 OVMax= 1.10D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58518885     A.U. after   24 cycles
            NFock= 24  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146548511D+03 PE=-9.634368236953D+03 EE= 2.583962112289D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:20:33 2021, MaxMem=  4294967296 cpu:      3351.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12443369D+03


 **** Warning!!: The largest beta MO coefficient is  0.12464056D+03

 Leave Link  801 at Mon Jul 26 23:20:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:20:33 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:20:33 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:24:57 2021, MaxMem=  4294967296 cpu:      4200.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.09D+00 5.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-03 6.54D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-05 5.53D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-07 3.65D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-09 4.70D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 4.10D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-13 3.21D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-15 3.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:42:10 2021, MaxMem=  4294967296 cpu:     16487.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jul 26 23:42:19 2021, MaxMem=  4294967296 cpu:       137.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:42:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:45:52 2021, MaxMem=  4294967296 cpu:      3412.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.61500150D-01-6.19590779D+00 4.09040854D+00
 Polarizability= 1.70136815D+02 3.81669011D+00 1.58781165D+02
                 5.89332782D+00-3.91585827D+00 1.37010977D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000023056    0.000023376    0.000013832
      2        6          -0.000012703   -0.000028065   -0.000013108
      3        1           0.000002039    0.000013000    0.000001645
      4        1           0.000002759   -0.000007065    0.000005350
      5        1           0.000008993    0.000015415    0.000008705
      6        6          -0.000001496    0.000002786    0.000025892
      7        8           0.000001021    0.000011559   -0.000003758
      8        8           0.000019036    0.000016145    0.000032959
      9        1          -0.000028870   -0.000023127   -0.000005034
     10        7          -0.000030504   -0.000037508   -0.000012298
     11        1          -0.000006420   -0.000016464   -0.000010857
     12        1          -0.000010085    0.000003876   -0.000004886
     13        1           0.000011395    0.000042660   -0.000010534
     14        1          -0.000018289   -0.000029149    0.000015487
     15        6           0.000016652    0.000004919    0.000006776
     16        1          -0.000005820    0.000000166   -0.000010567
     17        1           0.000003603    0.000000619   -0.000010203
     18        6          -0.000016748   -0.000002461   -0.000013822
     19        1          -0.000002497   -0.000009367   -0.000003976
     20        8           0.000008169   -0.000004537   -0.000022105
     21        6          -0.000006146   -0.000026881    0.000001746
     22        7           0.000006052   -0.000013904    0.000014211
     23        1          -0.000005951   -0.000000721    0.000002208
     24        8           0.000015085    0.000008781   -0.000011439
     25        1           0.000007796    0.000011832   -0.000014335
     26        1           0.000007219   -0.000001077   -0.000009454
     27       29           0.000018314    0.000046054    0.000028290
     28       17          -0.000005663   -0.000000861   -0.000000726
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046054 RMS     0.000015739
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 23:45:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000048439 RMS     0.000015115
 Search for a local minimum.
 Step number  17 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15115D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.24D-06 DEPred=-6.61D-06 R= 9.44D-01
 TightC=F SS=  1.41D+00  RLast= 6.66D-02 DXNew= 2.0182D+00 1.9971D-01
 Trust test= 9.44D-01 RLast= 6.66D-02 DXMaxT set to 1.20D+00
 ITU=  1  0  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00132   0.00236   0.00257   0.00334   0.00403
     Eigenvalues ---    0.00524   0.00585   0.01197   0.01246   0.01323
     Eigenvalues ---    0.01606   0.02006   0.02108   0.02883   0.03297
     Eigenvalues ---    0.03798   0.03955   0.04048   0.04242   0.04424
     Eigenvalues ---    0.04550   0.04771   0.04816   0.04831   0.04876
     Eigenvalues ---    0.05010   0.05394   0.05791   0.05936   0.06051
     Eigenvalues ---    0.06346   0.07267   0.07368   0.08649   0.08975
     Eigenvalues ---    0.09609   0.11859   0.13111   0.13204   0.13640
     Eigenvalues ---    0.13777   0.14503   0.15443   0.16537   0.17387
     Eigenvalues ---    0.17526   0.18001   0.18569   0.20069   0.21381
     Eigenvalues ---    0.24568   0.24659   0.26683   0.30022   0.30523
     Eigenvalues ---    0.32474   0.34619   0.34766   0.36051   0.36128
     Eigenvalues ---    0.36217   0.36270   0.36298   0.36433   0.36850
     Eigenvalues ---    0.36962   0.36995   0.46910   0.46941   0.47643
     Eigenvalues ---    0.48207   0.49762   0.51494   0.56021   0.56279
     Eigenvalues ---    0.82912   0.84261   0.92503
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15
 RFO step:  Lambda=-1.76390613D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.97D-04 SmlDif=  1.00D-05
 RMS Error=  0.1145562518D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.73822    0.29161   -0.02982
 Iteration  1 RMS(Cart)=  0.00341647 RMS(Int)=  0.00000665
 Iteration  2 RMS(Cart)=  0.00000796 RMS(Int)=  0.00000545
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000545
 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88047  -0.00002  -0.00007  -0.00004  -0.00011   2.88036
    R2        2.05178  -0.00001   0.00000  -0.00001  -0.00001   2.05177
    R3        2.04885  -0.00001  -0.00001   0.00001   0.00000   2.04885
    R4        2.05119   0.00000   0.00000   0.00002   0.00003   2.05121
    R5        2.86301   0.00003  -0.00003   0.00004   0.00002   2.86303
    R6        2.77854   0.00000   0.00006  -0.00008  -0.00002   2.77852
    R7        2.05715  -0.00002  -0.00003   0.00001  -0.00002   2.05713
    R8        2.30507   0.00000   0.00001   0.00000   0.00002   2.30508
    R9        2.45972   0.00002  -0.00003   0.00000  -0.00002   2.45970
   R10        3.80318   0.00000  -0.00065   0.00060  -0.00006   3.80312
   R11        1.81364  -0.00001   0.00000   0.00000  -0.00001   1.81364
   R12        1.91328   0.00001   0.00001   0.00000   0.00002   1.91330
   R13        1.90682   0.00004   0.00010  -0.00003   0.00007   1.90689
   R14        3.92613   0.00001   0.00093  -0.00072   0.00021   3.92634
   R15        2.05615  -0.00003  -0.00009   0.00010   0.00001   2.05616
   R16        2.88341  -0.00001  -0.00006   0.00002  -0.00003   2.88337
   R17        2.87511  -0.00003   0.00001   0.00007   0.00008   2.87520
   R18        2.78055  -0.00001  -0.00005  -0.00001  -0.00006   2.78049
   R19        2.04895   0.00000   0.00001   0.00002   0.00002   2.04898
   R20        2.05094   0.00000   0.00000   0.00003   0.00003   2.05097
   R21        2.05197  -0.00001  -0.00002   0.00001  -0.00001   2.05197
   R22        1.91231   0.00001   0.00002   0.00002   0.00004   1.91234
   R23        2.28690  -0.00001   0.00002   0.00001   0.00003   2.28693
   R24        2.48150   0.00001  -0.00002  -0.00004  -0.00006   2.48144
   R25        1.90888   0.00000  -0.00001   0.00001   0.00000   1.90888
   R26        3.86674   0.00000  -0.00029  -0.00010  -0.00039   3.86635
   R27        1.81206   0.00000   0.00001  -0.00003  -0.00002   1.81204
   R28        4.30644   0.00000   0.00055  -0.00023   0.00032   4.30677
    A1        1.94514   0.00001   0.00007   0.00006   0.00012   1.94526
    A2        1.90097  -0.00001   0.00001  -0.00008  -0.00007   1.90090
    A3        1.95385   0.00000  -0.00001  -0.00001  -0.00003   1.95382
    A4        1.89897   0.00000  -0.00005  -0.00003  -0.00007   1.89889
    A5        1.89832   0.00000   0.00005   0.00006   0.00011   1.89843
    A6        1.86417   0.00000  -0.00007   0.00000  -0.00007   1.86410
    A7        1.99044   0.00004   0.00030   0.00030   0.00060   1.99104
    A8        1.97687  -0.00002   0.00007   0.00005   0.00012   1.97699
    A9        1.90779  -0.00001  -0.00008  -0.00009  -0.00017   1.90762
   A10        1.86836   0.00000   0.00005  -0.00006  -0.00001   1.86835
   A11        1.83495  -0.00001  -0.00028  -0.00013  -0.00041   1.83454
   A12        1.87700   0.00001  -0.00010  -0.00010  -0.00020   1.87680
   A13        2.11702  -0.00002  -0.00008  -0.00011  -0.00019   2.11682
   A14        2.09658   0.00005   0.00014   0.00005   0.00019   2.09677
   A15        2.06916  -0.00003  -0.00006   0.00006  -0.00001   2.06915
   A16        2.03437   0.00002   0.00038  -0.00026   0.00011   2.03448
   A17        1.98739   0.00004   0.00003   0.00008   0.00011   1.98750
   A18        1.91720  -0.00001  -0.00016   0.00017   0.00001   1.91721
   A19        1.90934   0.00000  -0.00026   0.00014  -0.00011   1.90924
   A20        1.94487   0.00000  -0.00025   0.00001  -0.00026   1.94461
   A21        1.84323   0.00000  -0.00008   0.00001  -0.00007   1.84316
   A22        1.84238   0.00002  -0.00017   0.00019   0.00003   1.84241
   A23        2.00187   0.00000   0.00090  -0.00049   0.00041   2.00228
   A24        1.90359  -0.00001  -0.00007   0.00006   0.00000   1.90359
   A25        1.83905   0.00001  -0.00003  -0.00045  -0.00049   1.83857
   A26        1.88196  -0.00001  -0.00013  -0.00007  -0.00020   1.88175
   A27        1.98102   0.00001   0.00032   0.00063   0.00095   1.98197
   A28        1.95724   0.00002   0.00006   0.00009   0.00015   1.95739
   A29        1.89491  -0.00002  -0.00017  -0.00033  -0.00050   1.89442
   A30        1.90300  -0.00001  -0.00008  -0.00008  -0.00016   1.90284
   A31        1.95820   0.00000  -0.00003   0.00005   0.00002   1.95822
   A32        1.93954   0.00002   0.00009   0.00019   0.00028   1.93982
   A33        1.86610   0.00000  -0.00003  -0.00018  -0.00021   1.86589
   A34        1.89854   0.00000  -0.00002  -0.00011  -0.00013   1.89841
   A35        1.89624  -0.00001   0.00006   0.00011   0.00017   1.89641
   A36        2.13827  -0.00002  -0.00014  -0.00023  -0.00037   2.13790
   A37        2.06489  -0.00001   0.00012   0.00026   0.00038   2.06527
   A38        2.07942   0.00003   0.00002  -0.00004  -0.00003   2.07939
   A39        1.91580  -0.00001  -0.00008   0.00024   0.00015   1.91596
   A40        1.91135   0.00001   0.00002  -0.00008  -0.00006   1.91130
   A41        2.02365   0.00000   0.00001  -0.00046  -0.00045   2.02320
   A42        1.84526   0.00000  -0.00011   0.00017   0.00006   1.84532
   A43        1.77933   0.00002  -0.00023   0.00070   0.00047   1.77979
   A44        1.97521  -0.00003   0.00035  -0.00042  -0.00007   1.97514
   A45        1.98563   0.00000   0.00003   0.00012   0.00015   1.98579
   A46        1.38881  -0.00001   0.00002  -0.00006  -0.00004   1.38877
   A47        1.63305   0.00000  -0.00046   0.00059   0.00019   1.63324
   A48        1.71076   0.00000   0.00112  -0.00080   0.00033   1.71109
   A49        2.64845  -0.00001  -0.00164  -0.00059  -0.00224   2.64621
   A50        1.61701   0.00000  -0.00051   0.00063   0.00013   1.61713
   A51        3.09957  -0.00001   0.00115  -0.00086   0.00029   3.09986
   A52        2.98291   0.00001   0.00014  -0.00081  -0.00066   2.98225
    D1       -1.00658  -0.00001  -0.00045  -0.00003  -0.00048  -1.00705
    D2        1.13620   0.00001  -0.00008   0.00016   0.00008   1.13628
    D3       -3.05452  -0.00001  -0.00022   0.00001  -0.00022  -3.05474
    D4       -3.10179   0.00000  -0.00043   0.00002  -0.00041  -3.10220
    D5       -0.95901   0.00001  -0.00007   0.00021   0.00014  -0.95887
    D6        1.13345   0.00000  -0.00021   0.00006  -0.00015   1.13330
    D7        1.12394   0.00001  -0.00035   0.00008  -0.00027   1.12367
    D8       -3.01647   0.00002   0.00001   0.00028   0.00029  -3.01618
    D9       -0.92400   0.00000  -0.00012   0.00012  -0.00001  -0.92401
   D10        2.41370   0.00000   0.00178   0.00065   0.00244   2.41614
   D11       -0.75984   0.00001   0.00158   0.00038   0.00196  -0.75788
   D12        0.21279   0.00001   0.00145   0.00043   0.00187   0.21466
   D13       -2.96076   0.00001   0.00124   0.00016   0.00140  -2.95936
   D14       -1.77999   0.00000   0.00166   0.00062   0.00229  -1.77771
   D15        1.32965   0.00001   0.00146   0.00036   0.00181   1.33146
   D16       -0.52849  -0.00002  -0.00113  -0.00119  -0.00232  -0.53081
   D17        1.48722  -0.00003  -0.00146  -0.00100  -0.00246   1.48475
   D18       -2.56390  -0.00004  -0.00067  -0.00153  -0.00221  -2.56611
   D19        1.68051   0.00001  -0.00066  -0.00081  -0.00148   1.67903
   D20       -2.58698   0.00000  -0.00099  -0.00062  -0.00162  -2.58859
   D21       -0.35491  -0.00001  -0.00020  -0.00116  -0.00136  -0.35627
   D22       -2.63844   0.00000  -0.00100  -0.00104  -0.00204  -2.64048
   D23       -0.62274  -0.00001  -0.00134  -0.00085  -0.00218  -0.62492
   D24        1.60933  -0.00001  -0.00055  -0.00138  -0.00193   1.60740
   D25        0.05250   0.00000  -0.00185   0.00047  -0.00138   0.05112
   D26       -3.05763  -0.00001  -0.00166   0.00074  -0.00092  -3.05855
   D27        0.03388   0.00003   0.00102   0.00092   0.00194   0.03582
   D28       -3.13879   0.00003   0.00082   0.00065   0.00147  -3.13732
   D29       -0.20761   0.00000   0.00125  -0.00089   0.00036  -0.20725
   D30       -2.86685   0.00001   0.00284  -0.00012   0.00273  -2.86412
   D31        0.31395   0.00000  -0.00047   0.00111   0.00065   0.31460
   D32       -2.66896  -0.00001  -0.00061   0.00192   0.00131  -2.66765
   D33        1.67443   0.00000  -0.00032   0.00263   0.00230   1.67673
   D34       -1.76656   0.00000  -0.00003   0.00079   0.00076  -1.76580
   D35        1.53372  -0.00001  -0.00018   0.00160   0.00142   1.53514
   D36       -0.40608   0.00000   0.00011   0.00231   0.00241  -0.40367
   D37        2.49523   0.00000  -0.00031   0.00091   0.00061   2.49584
   D38       -0.48768  -0.00002  -0.00045   0.00172   0.00127  -0.48641
   D39       -2.42748   0.00000  -0.00016   0.00243   0.00226  -2.42522
   D40       -1.12844   0.00001   0.00036  -0.00098  -0.00062  -1.12906
   D41        0.93534   0.00000   0.00026  -0.00122  -0.00096   0.93438
   D42        3.06223   0.00000   0.00038  -0.00091  -0.00053   3.06170
   D43        3.11030   0.00000   0.00025  -0.00084  -0.00059   3.10971
   D44       -1.10910  -0.00001   0.00015  -0.00108  -0.00093  -1.11003
   D45        1.01778   0.00000   0.00027  -0.00077  -0.00050   1.01729
   D46        0.95487   0.00000   0.00019  -0.00097  -0.00078   0.95409
   D47        3.01866   0.00000   0.00009  -0.00121  -0.00113   3.01753
   D48       -1.13765   0.00000   0.00021  -0.00090  -0.00069  -1.13834
   D49        1.82769   0.00000  -0.00097  -0.00307  -0.00404   1.82365
   D50       -1.27637   0.00000  -0.00078  -0.00268  -0.00345  -1.27982
   D51       -2.37375  -0.00001  -0.00090  -0.00294  -0.00383  -2.37759
   D52        0.80538   0.00000  -0.00070  -0.00254  -0.00324   0.80213
   D53       -0.18462   0.00001  -0.00072  -0.00261  -0.00334  -0.18796
   D54        2.99451   0.00001  -0.00053  -0.00222  -0.00275   2.99176
   D55        2.64409   0.00001   0.00174   0.00322   0.00496   2.64905
   D56        0.62558   0.00001   0.00191   0.00293   0.00484   0.63042
   D57       -1.63539   0.00004   0.00140   0.00398   0.00538  -1.63001
   D58        0.54814   0.00002   0.00188   0.00313   0.00501   0.55315
   D59       -1.47037   0.00002   0.00204   0.00284   0.00488  -1.46548
   D60        2.55184   0.00004   0.00153   0.00390   0.00543   2.55727
   D61       -1.65486   0.00001   0.00155   0.00249   0.00404  -1.65082
   D62        2.60982   0.00001   0.00172   0.00220   0.00392   2.61374
   D63        0.34884   0.00003   0.00121   0.00326   0.00446   0.35331
   D64       -0.02821   0.00000  -0.00009  -0.00051  -0.00060  -0.02880
   D65       -3.13356   0.00000   0.00010  -0.00012  -0.00002  -3.13358
   D66        1.42236   0.00001   0.00015  -0.00076  -0.00060   1.42176
   D67       -2.17707   0.00000  -0.00140  -0.00145  -0.00285  -2.17991
   D68       -2.78091   0.00002  -0.00010  -0.00023  -0.00033  -2.78124
   D69       -0.09715   0.00001  -0.00165  -0.00093  -0.00258  -0.09973
   D70       -0.80741   0.00002  -0.00021   0.00018  -0.00003  -0.80745
   D71        1.87635   0.00001  -0.00176  -0.00052  -0.00228   1.87407
         Item               Value     Threshold  Converged?
 Maximum Force            0.000048     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.012398     0.001800     NO 
 RMS     Displacement     0.003417     0.001200     NO 
 Predicted change in Energy=-8.748422D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:45:53 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.158495    2.229373   -0.955208
      2          6           0       -2.006709    1.587450   -0.190640
      3          1           0       -3.675890    1.504420   -1.576171
      4          1           0       -2.764346    3.015020   -1.589958
      5          1           0       -3.877804    2.695331   -0.289106
      6          6           0       -2.421900    0.431899    0.696882
      7          8           0       -1.751506   -0.584656    0.768257
      8          8           0       -3.492949    0.523636    1.430804
      9          1           0       -3.970762    1.348475    1.319333
     10          7           0       -0.932008    1.094993   -1.064923
     11          1           0       -1.569892    2.321162    0.484548
     12          1           0       -1.317724    0.809846   -1.956559
     13          1           0       -0.296743    1.850838   -1.273218
     14          1           0        2.613733    1.528883   -0.922360
     15          6           0        2.727409    0.550579   -0.459866
     16          1           0        4.428024   -0.025060   -1.625574
     17          1           0        4.870054    0.853255   -0.186390
     18          6           0        4.183325    0.109571   -0.577890
     19          1           0        2.179598   -1.318671   -1.094224
     20          8           0        1.188808    0.322670    1.367293
     21          6           0        2.260328    0.727974    0.977246
     22          7           0        1.809773   -0.377760   -1.138885
     23          1           0        1.763555   -0.148052   -2.121469
     24          8           0        3.037156    1.383522    1.808561
     25          1           0        4.352144   -0.827776   -0.056393
     26          1           0        3.862968    1.674807    1.417847
     27         29           0       -0.032268   -0.604342   -0.277727
     28         17           0        0.196844   -2.867166   -0.132212
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524218   0.000000
     3  H    1.085749   2.170888   0.000000
     4  H    1.084206   2.137770   1.764374   0.000000
     5  H    1.085456   2.176717   1.765099   1.741897   0.000000
     6  C    2.550076   1.515050   2.808836   3.466903   2.866174
     7  O    3.587298   2.388023   3.682911   4.420937   4.049379
     8  O    2.952025   2.443296   3.168170   3.982821   2.796867
     9  H    2.570855   2.488902   2.914655   3.563255   2.099938
    10  N    2.501219   1.470328   2.820974   2.705481   3.441030
    11  H    2.145922   1.088587   3.057590   2.492335   2.462723
    12  H    2.531047   2.048862   2.487584   2.662687   3.590190
    13  H    2.904142   2.040914   3.410340   2.746763   3.808627
    14  H    5.814669   4.678389   6.323561   5.619432   6.625833
    15  C    6.140649   4.853808   6.569489   6.124536   6.946795
    16  H    7.942740   6.787120   8.247131   7.808555   8.841575
    17  H    8.181833   6.915846   8.682665   8.057748   8.940292
    18  C    7.651029   6.375783   8.044217   7.598424   8.470617
    19  H    6.411176   5.175632   6.518348   6.593119   7.311125
    20  O    5.284749   3.773347   5.807392   5.623300   5.834701
    21  C    5.945773   4.506690   6.508570   6.088387   6.568927
    22  N    5.613783   4.396220   5.816039   5.712879   6.520318
    23  H    5.589176   4.577658   5.711004   5.548821   6.577789
    24  O    6.836664   5.429453   7.519043   6.918753   7.344231
    25  H    8.158660   6.803407   8.496952   8.231849   8.955361
    26  H    7.432353   6.086704   8.113418   7.400294   7.992165
    27  Cu   4.273431   2.951263   4.405543   4.720803   5.067161
    28  Cl   6.157136   4.970177   6.016132   6.744907   6.897010
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219798   0.000000
     8  O    1.301616   2.167926   0.000000
     9  H    1.904345   2.994291   0.959735   0.000000
    10  N    2.400714   2.617890   3.621260   3.870782   0.000000
    11  H    2.083343   2.925278   2.797258   2.721610   2.076354
    12  H    2.898758   3.091508   4.035808   4.249729   1.012473
    13  H    3.226604   3.495080   4.391917   4.524611   1.009084
    14  H    5.402121   5.136200   6.621138   6.957967   3.575033
    15  C    5.278970   4.780975   6.501401   6.976222   3.748841
    16  H    7.247349   6.650576   8.507898   9.005480   5.504434
    17  H    7.357330   6.842807   8.524306   8.981786   5.873175
    18  C    6.734830   6.125054   7.945532   8.463065   5.232102
    19  H    5.238926   4.411485   6.476701   7.125016   3.938112
    20  O    3.674043   3.134890   4.686499   5.260774   3.318135
    21  C    4.699949   4.226285   5.774744   6.271246   3.807383
    22  N    4.683230   4.045084   5.961097   6.514392   3.113171
    23  H    5.079122   4.571301   6.379706   6.852817   3.150795
    24  O    5.651788   5.280838   6.597301   7.025062   4.908607
    25  H    6.931225   6.163904   8.098368   8.712030   5.712831
    26  H    6.447028   6.086827   7.445460   7.841143   5.430665
    27  Cu   2.781007   2.012523   4.020911   4.677160   2.077727
    28  Cl   4.292906   3.133171   5.249298   6.103077   4.224093
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.882129   0.000000
    13  H    2.220778   1.610286   0.000000
    14  H    4.484396   4.128309   2.949174   0.000000
    15  C    4.742749   4.320927   3.390827   1.088072   0.000000
    16  H    6.777342   5.815517   5.095741   2.490160   2.140637
    17  H    6.639112   6.436147   5.373283   2.467613   2.181131
    18  C    6.254551   5.714251   4.856594   2.143998   1.525815
    19  H    5.458899   4.183954   4.026176   2.885580   2.048561
    20  O    3.519039   4.191424   3.393296   2.954297   2.399530
    21  C    4.177509   4.627783   3.586646   2.091615   1.521488
    22  N    4.619724   3.443869   3.069545   2.080510   1.471372
    23  H    4.899001   3.230951   2.993312   2.229972   2.044022
    24  O    4.884370   5.785345   4.564059   2.767371   2.436287
    25  H    6.728963   6.199988   5.501617   3.053820   2.168506
    26  H    5.550206   6.242944   4.957420   2.656775   2.465601
    27  Cu   3.391743   2.543777   2.662491   3.459411   2.997138
    28  Cl   5.515478   4.375223   4.879045   5.078477   4.265219
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.743008   0.000000
    18  C    1.084271   1.085327   0.000000
    19  H    2.647863   3.574910   2.514239   0.000000
    20  O    4.423877   4.030760   3.577189   3.120053   0.000000
    21  C    3.469962   2.860143   2.549272   2.913119   1.210191
    22  N    2.686355   3.433361   2.487159   1.011968   2.675281
    23  H    2.713012   3.794402   2.881718   1.612040   3.566984
    24  O    3.963823   2.760530   2.937992   4.057513   2.176354
    25  H    1.764210   1.763801   1.085853   2.457240   3.654737
    26  H    3.531465   2.064642   2.556474   4.255014   2.996992
    27  Cu   4.695366   5.115242   4.286140   2.463592   2.248659
    28  Cl   5.311364   5.973556   4.995160   2.693440   3.661634
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429745   0.000000
    23  H    3.258258   1.010135   0.000000
    24  O    1.313122   3.646371   4.406009   0.000000
    25  H    2.804365   2.799635   3.380438   3.177591   0.000000
    26  H    1.912871   3.868530   4.500790   0.958889   2.945437
    27  Cu   2.933602   2.045983   2.613918   4.210174   4.395678
    28  Cl   4.291142   3.132423   3.715549   5.468301   4.629405
                   26         27         28
    26  H    0.000000
    27  Cu   4.821033   0.000000
    28  Cl   6.039260   2.279043   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.560917   -1.588645    1.198168
      2          6           0       -2.333795   -1.210720    0.376835
      3          1           0       -3.957059   -0.733264    1.736911
      4          1           0       -3.282666   -2.354032    1.913892
      5          1           0       -4.348947   -2.008040    0.580648
      6          6           0       -2.579917   -0.104914   -0.629144
      7          8           0       -1.765215    0.786121   -0.802994
      8          8           0       -3.660172   -0.110573   -1.355243
      9          1           0       -4.255275   -0.837926   -1.160557
     10          7           0       -1.188279   -0.797012    1.200548
     11          1           0       -2.019193   -2.068249   -0.215356
     12          1           0       -1.517489   -0.365549    2.055277
     13          1           0       -0.671622   -1.613909    1.490364
     14          1           0        2.250383   -1.771969    1.123580
     15          6           0        2.504899   -0.875609    0.561741
     16          1           0        4.284721   -0.443877    1.669967
     17          1           0        4.574808   -1.524121    0.333180
     18          6           0        4.011688   -0.648807    0.640841
     19          1           0        2.250709    1.110688    0.993728
     20          8           0        0.999059   -0.610830   -1.287605
     21          6           0        2.001543   -1.129781   -0.851395
     22          7           0        1.744233    0.246003    1.134725
     23          1           0        1.674262    0.129732    2.135703
     24          8           0        2.662397   -1.977931   -1.605187
     25          1           0        4.313952    0.192831    0.024918
     26          1           0        3.439107   -2.347750   -1.181602
     27         29           0       -0.051736    0.656002    0.244529
     28         17           0        0.513142    2.830882   -0.136057
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7028406      0.3485383      0.2911575
 Leave Link  202 at Mon Jul 26 23:45:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.6159472716 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.28%
 GePol: Cavity surface area                          =    294.787 Ang**2
 GePol: Cavity volume                                =    304.824 Ang**3
 Leave Link  301 at Mon Jul 26 23:45:53 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:45:53 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:45:53 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000438    0.000083   -0.000188 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Mon Jul 26 23:45:54 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2176.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1932    307.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2176.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.73D-13 for   1191   1170.
 E= -2747.58516522140    
 DIIS: error= 3.16D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58516522140     IErMin= 1 ErrMin= 3.16D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.06D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=2.34D-02              OVMax= 9.55D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.76D-04    CP:  9.99D-01
 E= -2747.58518876820     Delta-E=       -0.000023546801 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58518876820     IErMin= 2 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-01 0.103D+01
 Coeff:     -0.285D-01 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=8.63D-04 DE=-2.35D-05 OVMax= 2.49D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.99D-01  1.06D+00
 E= -2747.58518952427     Delta-E=       -0.000000756069 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58518952427     IErMin= 3 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.444D+00 0.575D+00
 Coeff:     -0.191D-01 0.444D+00 0.575D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.49D-03 DE=-7.56D-07 OVMax= 1.74D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.00D-06    CP:  9.99D-01  1.10D+00  5.47D-01
 E= -2747.58518973672     Delta-E=       -0.000000212454 Rises=F Damp=F
 DIIS: error= 5.80D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58518973672     IErMin= 4 ErrMin= 5.80D-06
 ErrMax= 5.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-03-0.104D+00 0.259D+00 0.846D+00
 Coeff:     -0.263D-03-0.104D+00 0.259D+00 0.846D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=5.71D-04 DE=-2.12D-07 OVMax= 5.85D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  9.99D-01  1.09D+00  7.99D-01  7.61D-01
 E= -2747.58518978914     Delta-E=       -0.000000052421 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58518978914     IErMin= 5 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 2.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-03-0.636D-01 0.103D+00 0.391D+00 0.570D+00
 Coeff:      0.496D-03-0.636D-01 0.103D+00 0.391D+00 0.570D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=4.38D-04 DE=-5.24D-08 OVMax= 2.21D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  9.99D-01  1.10D+00  7.29D-01  9.52D-01  5.85D-01
 E= -2747.58518979583     Delta-E=       -0.000000006685 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58518979583     IErMin= 6 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03 0.324D-03-0.212D-01-0.511D-01 0.213D+00 0.859D+00
 Coeff:      0.228D-03 0.324D-03-0.212D-01-0.511D-01 0.213D+00 0.859D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.44D-07 MaxDP=9.51D-05 DE=-6.68D-09 OVMax= 3.37D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  9.99D-01  1.10D+00  7.47D-01  9.45D-01  8.00D-01
                    CP:  1.14D+00
 E= -2747.58518980312     Delta-E=       -0.000000007298 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58518980312     IErMin= 7 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 5.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03 0.319D-01-0.588D-01-0.213D+00-0.203D+00 0.317D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.157D-03 0.319D-01-0.588D-01-0.213D+00-0.203D+00 0.317D+00
 Coeff:      0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=3.78D-04 DE=-7.30D-09 OVMax= 5.02D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  9.99D-01  1.11D+00  7.16D-01  1.02D+00  8.55D-01
                    CP:  2.02D+00  1.51D+00
 E= -2747.58518981209     Delta-E=       -0.000000008967 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58518981209     IErMin= 8 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-03 0.909D-02 0.159D-02-0.165D-01-0.215D+00-0.660D+00
 Coeff-Com:  0.328D+00 0.155D+01
 Coeff:     -0.243D-03 0.909D-02 0.159D-02-0.165D-01-0.215D+00-0.660D+00
 Coeff:      0.328D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-06 MaxDP=5.07D-04 DE=-8.97D-09 OVMax= 7.94D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  9.98D-01  1.11D+00  6.83D-01  1.11D+00  1.03D+00
                    CP:  3.00D+00  2.69D+00  2.41D+00
 E= -2747.58518982321     Delta-E=       -0.000000011121 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58518982321     IErMin= 9 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-04-0.334D-01 0.669D-01 0.236D+00 0.168D+00-0.629D+00
 Coeff-Com: -0.118D+01 0.517D+00 0.185D+01
 Coeff:      0.918D-04-0.334D-01 0.669D-01 0.236D+00 0.168D+00-0.629D+00
 Coeff:     -0.118D+01 0.517D+00 0.185D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=7.10D-04 DE=-1.11D-08 OVMax= 1.25D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.98D-01  1.12D+00  6.33D-01  1.26D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58518983252     Delta-E=       -0.000000009310 Rises=F Damp=F
 DIIS: error= 4.43D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58518983252     IErMin=10 ErrMin= 4.43D-07
 ErrMax= 4.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-04-0.136D-01 0.213D-01 0.818D-01 0.111D+00-0.279D-01
 Coeff-Com: -0.490D+00-0.235D+00 0.631D+00 0.922D+00
 Coeff:      0.944D-04-0.136D-01 0.213D-01 0.818D-01 0.111D+00-0.279D-01
 Coeff:     -0.490D+00-0.235D+00 0.631D+00 0.922D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=2.43D-04 DE=-9.31D-09 OVMax= 3.41D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  9.98D-01  1.12D+00  6.15D-01  1.31D+00  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
 E= -2747.58518983335     Delta-E=       -0.000000000833 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58518983335     IErMin=11 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 2.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-05 0.257D-02-0.656D-02-0.214D-01-0.364D-02 0.100D+00
 Coeff-Com:  0.925D-01-0.143D+00-0.174D+00 0.205D+00 0.948D+00
 Coeff:      0.567D-05 0.257D-02-0.656D-02-0.214D-01-0.364D-02 0.100D+00
 Coeff:      0.925D-01-0.143D+00-0.174D+00 0.205D+00 0.948D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=5.71D-05 DE=-8.33D-10 OVMax= 7.98D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.04D-08    CP:  9.98D-01  1.12D+00  6.12D-01  1.31D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.28D+00
 E= -2747.58518983345     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58518983345     IErMin=12 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04 0.301D-02-0.553D-02-0.199D-01-0.182D-01 0.367D-01
 Coeff-Com:  0.106D+00-0.894D-02-0.155D+00-0.800D-01 0.307D+00 0.835D+00
 Coeff:     -0.131D-04 0.301D-02-0.553D-02-0.199D-01-0.182D-01 0.367D-01
 Coeff:      0.106D+00-0.894D-02-0.155D+00-0.800D-01 0.307D+00 0.835D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.06D-08 MaxDP=5.74D-06 DE=-9.55D-11 OVMax= 3.21D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.83D-08    CP:  9.98D-01  1.12D+00  6.11D-01  1.31D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.36D+00  1.62D+00
 E= -2747.58518983355     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58518983355     IErMin=13 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 2.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.950D-06-0.296D-02 0.676D-02 0.229D-01 0.932D-02-0.844D-01
 Coeff-Com: -0.111D+00 0.107D+00 0.187D+00-0.113D+00-0.804D+00-0.287D+00
 Coeff-Com:  0.207D+01
 Coeff:      0.950D-06-0.296D-02 0.676D-02 0.229D-01 0.932D-02-0.844D-01
 Coeff:     -0.111D+00 0.107D+00 0.187D+00-0.113D+00-0.804D+00-0.287D+00
 Coeff:      0.207D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=1.66D-05 DE=-9.64D-11 OVMax= 7.00D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  9.98D-01  1.12D+00  6.11D-01  1.31D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00
 E= -2747.58518983351     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58518983355     IErMin=14 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.346D-02 0.648D-02 0.232D-01 0.199D-01-0.495D-01
 Coeff-Com: -0.122D+00 0.219D-01 0.186D+00 0.610D-01-0.436D+00-0.850D+00
 Coeff-Com:  0.311D+00 0.183D+01
 Coeff:      0.134D-04-0.346D-02 0.648D-02 0.232D-01 0.199D-01-0.495D-01
 Coeff:     -0.122D+00 0.219D-01 0.186D+00 0.610D-01-0.436D+00-0.850D+00
 Coeff:      0.311D+00 0.183D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=3.45D-05 DE= 3.55D-11 OVMax= 1.04D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  9.98D-01  1.12D+00  6.10D-01  1.30D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58518983361     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 6.52D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58518983361     IErMin=15 ErrMin= 6.52D-08
 ErrMax= 6.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 8.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05-0.232D-03-0.140D-03 0.922D-04 0.576D-02 0.157D-01
 Coeff-Com: -0.374D-02-0.434D-01 0.183D-02 0.845D-01 0.171D+00-0.275D+00
 Coeff-Com: -0.823D+00 0.885D+00 0.982D+00
 Coeff:      0.582D-05-0.232D-03-0.140D-03 0.922D-04 0.576D-02 0.157D-01
 Coeff:     -0.374D-02-0.434D-01 0.183D-02 0.845D-01 0.171D+00-0.275D+00
 Coeff:     -0.823D+00 0.885D+00 0.982D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=1.75D-05 DE=-1.02D-10 OVMax= 5.70D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.76D-08    CP:  9.98D-01  1.12D+00  6.10D-01  1.30D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2747.58518983354     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58518983361     IErMin=16 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 2.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.995D-03-0.214D-02-0.735D-02-0.339D-02 0.231D-01
 Coeff-Com:  0.373D-01-0.286D-01-0.580D-01 0.223D-01 0.221D+00 0.132D+00
 Coeff-Com: -0.505D+00-0.137D+00 0.485D+00 0.820D+00
 Coeff:     -0.135D-05 0.995D-03-0.214D-02-0.735D-02-0.339D-02 0.231D-01
 Coeff:      0.373D-01-0.286D-01-0.580D-01 0.223D-01 0.221D+00 0.132D+00
 Coeff:     -0.505D+00-0.137D+00 0.485D+00 0.820D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=4.96D-06 DE= 7.28D-11 OVMax= 1.97D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.54D-09    CP:  9.98D-01  1.12D+00  6.10D-01  1.30D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.37D+00
 E= -2747.58518983360     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.91D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58518983361     IErMin=17 ErrMin= 3.91D-09
 ErrMax= 3.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-14 BMatP= 6.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.358D-03-0.700D-03-0.245D-02-0.183D-02 0.589D-02
 Coeff-Com:  0.126D-01-0.427D-02-0.196D-01-0.186D-02 0.545D-01 0.729D-01
 Coeff-Com: -0.756D-01-0.139D+00 0.452D-01 0.260D+00 0.794D+00
 Coeff:     -0.111D-05 0.358D-03-0.700D-03-0.245D-02-0.183D-02 0.589D-02
 Coeff:      0.126D-01-0.427D-02-0.196D-01-0.186D-02 0.545D-01 0.729D-01
 Coeff:     -0.756D-01-0.139D+00 0.452D-01 0.260D+00 0.794D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.59D-06 DE=-6.55D-11 OVMax= 2.37D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.17D-09    CP:  9.98D-01  1.12D+00  6.10D-01  1.30D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.47D+00  1.07D+00
 E= -2747.58518983359     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 2.10D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58518983361     IErMin=18 ErrMin= 2.10D-09
 ErrMax= 2.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 6.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-06-0.205D-03 0.444D-03 0.152D-02 0.738D-03-0.513D-02
 Coeff-Com: -0.743D-02 0.623D-02 0.118D-01-0.534D-02-0.467D-01-0.264D-01
 Coeff-Com:  0.111D+00 0.238D-01-0.110D+00-0.175D+00 0.530D-01 0.117D+01
 Coeff:      0.232D-06-0.205D-03 0.444D-03 0.152D-02 0.738D-03-0.513D-02
 Coeff:     -0.743D-02 0.623D-02 0.118D-01-0.534D-02-0.467D-01-0.264D-01
 Coeff:      0.111D+00 0.238D-01-0.110D+00-0.175D+00 0.530D-01 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.85D-09 MaxDP=8.75D-07 DE= 1.00D-11 OVMax= 7.64D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58518983     A.U. after   18 cycles
            NFock= 18  Conv=0.58D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146279122D+03 PE=-9.634249767702D+03 EE= 2.583902351475D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:48:33 2021, MaxMem=  4294967296 cpu:      2524.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12530501D+03


 **** Warning!!: The largest beta MO coefficient is  0.12564455D+03

 Leave Link  801 at Mon Jul 26 23:48:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:48:34 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:48:34 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:52:58 2021, MaxMem=  4294967296 cpu:      4215.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.09D+00 5.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-03 6.56D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-05 5.59D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 3.65D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-09 4.56D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-11 4.13D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-13 3.15D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-15 3.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:10:04 2021, MaxMem=  4294967296 cpu:     16398.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 27 00:10:13 2021, MaxMem=  4294967296 cpu:       139.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:10:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:13:46 2021, MaxMem=  4294967296 cpu:      3405.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.60514589D-01-6.20110056D+00 4.08877291D+00
 Polarizability= 1.70127861D+02 3.78588029D+00 1.58788244D+02
                 5.88975542D+00-3.91483339D+00 1.37031585D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005326    0.000003551    0.000005427
      2        6          -0.000009113   -0.000000323    0.000004579
      3        1           0.000000575   -0.000000489    0.000005503
      4        1          -0.000000371   -0.000003725    0.000004249
      5        1           0.000002990    0.000000961    0.000005476
      6        6           0.000002415    0.000003783    0.000008997
      7        8           0.000002298    0.000005158   -0.000000646
      8        8           0.000007062    0.000004154    0.000012244
      9        1          -0.000003422    0.000001051    0.000003196
     10        7          -0.000013261   -0.000013042   -0.000005124
     11        1          -0.000001842   -0.000004275   -0.000002657
     12        1          -0.000006014    0.000000958    0.000000758
     13        1          -0.000000671    0.000016960   -0.000005898
     14        1          -0.000001908   -0.000015610   -0.000000012
     15        6           0.000009032    0.000005102   -0.000007823
     16        1          -0.000003875   -0.000001642   -0.000007154
     17        1           0.000002869   -0.000000165   -0.000011076
     18        6          -0.000005968   -0.000006364   -0.000009862
     19        1          -0.000002147   -0.000002506   -0.000000950
     20        8           0.000006933   -0.000000092   -0.000005458
     21        6          -0.000004397   -0.000008756    0.000006562
     22        7          -0.000001565   -0.000006827    0.000000732
     23        1          -0.000001239   -0.000006767   -0.000002958
     24        8           0.000006471    0.000006382   -0.000007086
     25        1           0.000004599    0.000001200   -0.000008284
     26        1           0.000002758    0.000001015   -0.000000740
     27       29           0.000004359    0.000020151    0.000011412
     28       17          -0.000001895    0.000000155    0.000006593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020151 RMS     0.000006335
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000023728 RMS     0.000006204
 Search for a local minimum.
 Step number  18 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62041D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.80D-07 DEPred=-8.75D-07 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 2.03D-02 DXMaxT set to 1.20D+00
 ITU=  0  1  0  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00104   0.00234   0.00254   0.00327   0.00401
     Eigenvalues ---    0.00480   0.00566   0.01191   0.01255   0.01311
     Eigenvalues ---    0.01629   0.01996   0.02110   0.02890   0.03305
     Eigenvalues ---    0.03800   0.03944   0.04041   0.04238   0.04418
     Eigenvalues ---    0.04567   0.04769   0.04816   0.04830   0.04874
     Eigenvalues ---    0.05010   0.05391   0.05785   0.05934   0.06050
     Eigenvalues ---    0.06325   0.07260   0.07367   0.08695   0.08983
     Eigenvalues ---    0.09599   0.11884   0.13100   0.13197   0.13648
     Eigenvalues ---    0.13775   0.14481   0.15441   0.16541   0.17378
     Eigenvalues ---    0.17532   0.18007   0.18586   0.20075   0.21383
     Eigenvalues ---    0.24565   0.24654   0.26666   0.30005   0.30524
     Eigenvalues ---    0.32482   0.34624   0.34731   0.36029   0.36126
     Eigenvalues ---    0.36208   0.36270   0.36297   0.36436   0.36830
     Eigenvalues ---    0.36960   0.36992   0.46907   0.46933   0.47643
     Eigenvalues ---    0.48200   0.49729   0.51496   0.56017   0.56265
     Eigenvalues ---    0.82903   0.84172   0.92482
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15
 RFO step:  Lambda=-2.47172654D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.97D-04 SmlDif=  1.00D-05
 RMS Error=  0.4384098980D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.10448   -0.16982    0.07806   -0.01272
 Iteration  1 RMS(Cart)=  0.00112039 RMS(Int)=  0.00000244
 Iteration  2 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000243
 ITry= 1 IFail=0 DXMaxC= 4.79D-03 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88036  -0.00001  -0.00004   0.00000  -0.00003   2.88032
    R2        2.05177   0.00000   0.00000   0.00000   0.00000   2.05177
    R3        2.04885   0.00000   0.00000   0.00000  -0.00001   2.04884
    R4        2.05121   0.00000   0.00001  -0.00001   0.00000   2.05121
    R5        2.86303   0.00000   0.00000  -0.00001  -0.00001   2.86302
    R6        2.77852   0.00000   0.00001   0.00001   0.00002   2.77854
    R7        2.05713  -0.00001  -0.00001   0.00000  -0.00001   2.05712
    R8        2.30508  -0.00001   0.00000   0.00000   0.00000   2.30508
    R9        2.45970   0.00000  -0.00001   0.00000   0.00000   2.45969
   R10        3.80312   0.00000  -0.00014  -0.00003  -0.00017   3.80295
   R11        1.81364   0.00000   0.00000   0.00000   0.00000   1.81364
   R12        1.91330   0.00000   0.00001   0.00000   0.00000   1.91330
   R13        1.90689   0.00002   0.00003   0.00000   0.00004   1.90693
   R14        3.92634   0.00002   0.00024   0.00001   0.00025   3.92658
   R15        2.05616  -0.00001  -0.00003   0.00001  -0.00002   2.05614
   R16        2.88337   0.00000  -0.00002   0.00001  -0.00001   2.88336
   R17        2.87520   0.00001   0.00000   0.00008   0.00009   2.87528
   R18        2.78049   0.00000   0.00000   0.00002   0.00002   2.78051
   R19        2.04898   0.00000   0.00000   0.00000   0.00001   2.04898
   R20        2.05097   0.00000   0.00000   0.00001   0.00001   2.05099
   R21        2.05197   0.00000  -0.00001   0.00001   0.00000   2.05197
   R22        1.91234   0.00000   0.00001   0.00000   0.00001   1.91235
   R23        2.28693   0.00000   0.00001   0.00000   0.00001   2.28694
   R24        2.48144   0.00001  -0.00001  -0.00001  -0.00002   2.48142
   R25        1.90888   0.00000   0.00000   0.00001   0.00000   1.90888
   R26        3.86635   0.00001  -0.00008  -0.00003  -0.00011   3.86624
   R27        1.81204   0.00000   0.00000  -0.00001  -0.00001   1.81202
   R28        4.30677   0.00000   0.00024   0.00006   0.00030   4.30706
    A1        1.94526   0.00000   0.00004  -0.00003   0.00001   1.94527
    A2        1.90090   0.00000  -0.00001   0.00001  -0.00001   1.90089
    A3        1.95382   0.00000  -0.00001   0.00000  -0.00001   1.95381
    A4        1.89889   0.00000  -0.00002   0.00001  -0.00001   1.89888
    A5        1.89843   0.00000   0.00003  -0.00001   0.00002   1.89845
    A6        1.86410   0.00000  -0.00003   0.00002  -0.00001   1.86408
    A7        1.99104   0.00000   0.00017  -0.00009   0.00009   1.99112
    A8        1.97699  -0.00001   0.00004  -0.00002   0.00002   1.97701
    A9        1.90762   0.00000  -0.00004   0.00003  -0.00001   1.90760
   A10        1.86835   0.00000   0.00000   0.00001   0.00001   1.86836
   A11        1.83454   0.00000  -0.00013   0.00005  -0.00008   1.83446
   A12        1.87680   0.00000  -0.00006   0.00002  -0.00004   1.87676
   A13        2.11682   0.00000  -0.00006   0.00003  -0.00003   2.11679
   A14        2.09677   0.00001   0.00007  -0.00003   0.00005   2.09681
   A15        2.06915   0.00000  -0.00001   0.00000  -0.00001   2.06914
   A16        2.03448   0.00001   0.00010   0.00000   0.00009   2.03457
   A17        1.98750   0.00001   0.00003  -0.00001   0.00002   1.98752
   A18        1.91721   0.00000  -0.00003   0.00000  -0.00002   1.91718
   A19        1.90924   0.00000  -0.00006   0.00001  -0.00005   1.90919
   A20        1.94461   0.00000  -0.00011   0.00003  -0.00009   1.94452
   A21        1.84316   0.00000  -0.00003   0.00000  -0.00003   1.84313
   A22        1.84241   0.00000  -0.00003  -0.00001  -0.00004   1.84237
   A23        2.00228   0.00001   0.00026  -0.00003   0.00023   2.00251
   A24        1.90359  -0.00001  -0.00002   0.00002  -0.00001   1.90358
   A25        1.83857   0.00000  -0.00009  -0.00005  -0.00014   1.83843
   A26        1.88175   0.00000  -0.00003  -0.00006  -0.00008   1.88167
   A27        1.98197   0.00001   0.00018   0.00015   0.00033   1.98230
   A28        1.95739   0.00000   0.00002   0.00001   0.00003   1.95742
   A29        1.89442  -0.00001  -0.00008  -0.00008  -0.00016   1.89426
   A30        1.90284   0.00000  -0.00004  -0.00003  -0.00007   1.90276
   A31        1.95822   0.00000  -0.00001   0.00000  -0.00001   1.95821
   A32        1.93982   0.00001   0.00006   0.00007   0.00013   1.93995
   A33        1.86589   0.00000  -0.00003  -0.00006  -0.00008   1.86581
   A34        1.89841   0.00000  -0.00001  -0.00003  -0.00004   1.89837
   A35        1.89641   0.00000   0.00003   0.00004   0.00007   1.89648
   A36        2.13790  -0.00001  -0.00006  -0.00006  -0.00013   2.13777
   A37        2.06527   0.00001   0.00007   0.00011   0.00018   2.06545
   A38        2.07939   0.00000  -0.00001  -0.00005  -0.00006   2.07933
   A39        1.91596  -0.00001  -0.00003   0.00003   0.00000   1.91595
   A40        1.91130   0.00001   0.00001  -0.00002  -0.00001   1.91128
   A41        2.02320   0.00001  -0.00002  -0.00008  -0.00010   2.02310
   A42        1.84532   0.00000  -0.00002   0.00002   0.00000   1.84532
   A43        1.77979   0.00001  -0.00007   0.00006  -0.00001   1.77978
   A44        1.97514  -0.00001   0.00012   0.00001   0.00013   1.97527
   A45        1.98579   0.00001   0.00003   0.00009   0.00012   1.98591
   A46        1.38877   0.00000  -0.00001   0.00000  -0.00001   1.38876
   A47        1.63324   0.00000  -0.00011  -0.00003  -0.00012   1.63313
   A48        1.71109   0.00002   0.00046   0.00001   0.00047   1.71156
   A49        2.64621  -0.00001  -0.00102   0.00008  -0.00094   2.64527
   A50        1.61713  -0.00002  -0.00012   0.00000  -0.00012   1.61702
   A51        3.09986   0.00002   0.00044   0.00002   0.00046   3.10032
   A52        2.98225   0.00001  -0.00017   0.00002  -0.00015   2.98210
    D1       -1.00705   0.00000  -0.00019   0.00009  -0.00010  -1.00715
    D2        1.13628   0.00000  -0.00002   0.00002   0.00000   1.13628
    D3       -3.05474   0.00000  -0.00010   0.00006  -0.00004  -3.05478
    D4       -3.10220   0.00000  -0.00018   0.00009  -0.00009  -3.10229
    D5       -0.95887   0.00000  -0.00001   0.00002   0.00001  -0.95886
    D6        1.13330   0.00000  -0.00009   0.00006  -0.00003   1.13326
    D7        1.12367   0.00000  -0.00013   0.00006  -0.00007   1.12361
    D8       -3.01618   0.00000   0.00004  -0.00001   0.00004  -3.01614
    D9       -0.92401   0.00000  -0.00004   0.00003  -0.00001  -0.92402
   D10        2.41614   0.00000   0.00086  -0.00045   0.00041   2.41655
   D11       -0.75788   0.00000   0.00073  -0.00038   0.00035  -0.75753
   D12        0.21466   0.00000   0.00069  -0.00037   0.00031   0.21497
   D13       -2.95936   0.00000   0.00055  -0.00030   0.00025  -2.95911
   D14       -1.77771   0.00000   0.00082  -0.00043   0.00039  -1.77732
   D15        1.33146   0.00000   0.00068  -0.00036   0.00033   1.33179
   D16       -0.53081   0.00000  -0.00078   0.00038  -0.00041  -0.53121
   D17        1.48475  -0.00001  -0.00087   0.00039  -0.00048   1.48428
   D18       -2.56611   0.00000  -0.00066   0.00038  -0.00029  -2.56639
   D19        1.67903   0.00000  -0.00053   0.00026  -0.00027   1.67876
   D20       -2.58859   0.00000  -0.00061   0.00027  -0.00034  -2.58894
   D21       -0.35627   0.00000  -0.00041   0.00026  -0.00015  -0.35642
   D22       -2.64048   0.00000  -0.00071   0.00034  -0.00037  -2.64086
   D23       -0.62492   0.00000  -0.00080   0.00035  -0.00045  -0.62537
   D24        1.60740   0.00000  -0.00059   0.00033  -0.00025   1.60715
   D25        0.05112   0.00000  -0.00058   0.00030  -0.00028   0.05084
   D26       -3.05855   0.00000  -0.00045   0.00023  -0.00022  -3.05877
   D27        0.03582   0.00000   0.00057  -0.00020   0.00037   0.03619
   D28       -3.13732   0.00001   0.00044  -0.00013   0.00031  -3.13701
   D29       -0.20725   0.00000   0.00023  -0.00010   0.00013  -0.20712
   D30       -2.86412   0.00001   0.00126  -0.00019   0.00107  -2.86305
   D31        0.31460   0.00000   0.00014  -0.00011   0.00003   0.31463
   D32       -2.66765  -0.00001   0.00030  -0.00013   0.00018  -2.66747
   D33        1.67673   0.00000   0.00053  -0.00023   0.00030   1.67702
   D34       -1.76580   0.00000   0.00025  -0.00012   0.00013  -1.76567
   D35        1.53514   0.00000   0.00041  -0.00014   0.00028   1.53542
   D36       -0.40367   0.00000   0.00064  -0.00024   0.00040  -0.40327
   D37        2.49584   0.00000   0.00017  -0.00010   0.00007   2.49591
   D38       -0.48641  -0.00001   0.00033  -0.00011   0.00022  -0.48619
   D39       -2.42522   0.00000   0.00056  -0.00021   0.00034  -2.42488
   D40       -1.12906   0.00000   0.00003  -0.00026  -0.00023  -1.12929
   D41        0.93438   0.00000  -0.00003  -0.00035  -0.00038   0.93400
   D42        3.06170   0.00000   0.00004  -0.00025  -0.00021   3.06149
   D43        3.10971   0.00000   0.00005  -0.00030  -0.00025   3.10946
   D44       -1.11003  -0.00001  -0.00002  -0.00039  -0.00041  -1.11044
   D45        1.01729   0.00000   0.00005  -0.00029  -0.00023   1.01705
   D46        0.95409   0.00000   0.00000  -0.00032  -0.00032   0.95377
   D47        3.01753   0.00000  -0.00007  -0.00041  -0.00047   3.01706
   D48       -1.13834   0.00000   0.00000  -0.00030  -0.00030  -1.13863
   D49        1.82365   0.00000  -0.00056  -0.00074  -0.00130   1.82235
   D50       -1.27982   0.00000  -0.00044  -0.00066  -0.00110  -1.28092
   D51       -2.37759   0.00000  -0.00054  -0.00067  -0.00121  -2.37880
   D52        0.80213   0.00000  -0.00043  -0.00059  -0.00102   0.80111
   D53       -0.18796   0.00000  -0.00045  -0.00061  -0.00106  -0.18902
   D54        2.99176   0.00000  -0.00033  -0.00053  -0.00087   2.99090
   D55        2.64905   0.00000   0.00063   0.00064   0.00127   2.65032
   D56        0.63042   0.00001   0.00067   0.00061   0.00127   0.63169
   D57       -1.63001   0.00001   0.00051   0.00067   0.00119  -1.62882
   D58        0.55315   0.00001   0.00067   0.00065   0.00131   0.55446
   D59       -1.46548   0.00001   0.00070   0.00062   0.00132  -1.46416
   D60        2.55727   0.00001   0.00055   0.00069   0.00123   2.55850
   D61       -1.65082   0.00000   0.00048   0.00051   0.00099  -1.64983
   D62        2.61374   0.00001   0.00051   0.00048   0.00099   2.61473
   D63        0.35331   0.00001   0.00036   0.00055   0.00091   0.35421
   D64       -0.02880   0.00000  -0.00011  -0.00024  -0.00035  -0.02916
   D65       -3.13358   0.00000   0.00000  -0.00016  -0.00016  -3.13374
   D66        1.42176   0.00002   0.00082  -0.00007   0.00075   1.42251
   D67       -2.17991   0.00001  -0.00016   0.00003  -0.00013  -2.18005
   D68       -2.78124   0.00001   0.00073  -0.00004   0.00069  -2.78056
   D69       -0.09973   0.00000  -0.00025   0.00006  -0.00019  -0.09992
   D70       -0.80745   0.00001   0.00072   0.00002   0.00074  -0.80671
   D71        1.87407   0.00000  -0.00026   0.00012  -0.00015   1.87392
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.004789     0.001800     NO 
 RMS     Displacement     0.001120     0.001200     YES
 Predicted change in Energy=-1.129923D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.159300    2.229113   -0.955700
      2          6           0       -2.007215    1.587735   -0.191161
      3          1           0       -3.676727    1.503808   -1.576225
      4          1           0       -2.765451    3.014551   -1.590889
      5          1           0       -3.878504    2.695249   -0.289609
      6          6           0       -2.421864    0.432563    0.697097
      7          8           0       -1.750994   -0.583636    0.769056
      8          8           0       -3.492876    0.524261    1.431075
      9          1           0       -3.971246    1.348689    1.318946
     10          7           0       -0.932621    1.095094   -1.065487
     11          1           0       -1.570345    2.321834    0.483563
     12          1           0       -1.318569    0.809137   -1.956767
     13          1           0       -0.297807    1.851116   -1.274604
     14          1           0        2.613499    1.529087   -0.921125
     15          6           0        2.727812    0.550543   -0.459316
     16          1           0        4.427685   -0.023997   -1.626547
     17          1           0        4.870553    0.853955   -0.187451
     18          6           0        4.183793    0.110105   -0.578603
     19          1           0        2.179546   -1.318624   -1.093558
     20          8           0        1.189370    0.322131    1.367865
     21          6           0        2.261167    0.726993    0.978102
     22          7           0        1.810004   -0.377605   -1.138384
     23          1           0        1.764025   -0.147984   -2.121002
     24          8           0        3.038431    1.381310    1.809964
     25          1           0        4.353467   -0.827398   -0.057665
     26          1           0        3.864534    1.672273    1.419645
     27         29           0       -0.032086   -0.603516   -0.277293
     28         17           0        0.196441   -2.866567   -0.131929
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524201   0.000000
     3  H    1.085748   2.170879   0.000000
     4  H    1.084202   2.137748   1.764364   0.000000
     5  H    1.085456   2.176696   1.765113   1.741886   0.000000
     6  C    2.550126   1.515044   2.808957   3.466929   2.866206
     7  O    3.587432   2.387995   3.683234   4.421020   4.049464
     8  O    2.952032   2.443321   3.168149   3.982833   2.796901
     9  H    2.570685   2.488973   2.914244   3.563170   2.099828
    10  N    2.501230   1.470338   2.820995   2.705481   3.441033
    11  H    2.145893   1.088581   3.057571   2.492286   2.462688
    12  H    2.531157   2.048856   2.487627   2.662928   3.590278
    13  H    2.903915   2.040905   3.410087   2.746432   3.808434
    14  H    5.815190   4.678384   6.324297   5.620346   6.626073
    15  C    6.141831   4.854704   6.570716   6.125989   6.947804
    16  H    7.942851   6.787190   8.247315   7.808665   8.841633
    17  H    8.182897   6.916801   8.683720   8.058932   8.941298
    18  C    7.652020   6.376682   8.045211   7.599508   8.471548
    19  H    6.411608   5.175926   6.518820   6.593690   7.311462
    20  O    5.286442   3.774979   5.808866   5.625297   5.836288
    21  C    5.947892   4.508562   6.510499   6.090938   6.570897
    22  N    5.614475   4.396697   5.816840   5.713692   6.520887
    23  H    5.589960   4.578128   5.712003   5.549667   6.578458
    24  O    6.839557   5.431911   7.521610   6.922307   7.347015
    25  H    8.160294   6.805069   8.498503   8.233490   8.957019
    26  H    7.435495   6.089275   8.116294   7.404170   7.995166
    27  Cu   4.273581   2.951294   4.405842   4.720936   5.067242
    28  Cl   6.156749   4.969951   6.015613   6.744548   6.896654
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219797   0.000000
     8  O    1.301614   2.167915   0.000000
     9  H    1.904355   2.994291   0.959735   0.000000
    10  N    2.400728   2.617904   3.621267   3.870798   0.000000
    11  H    2.083273   2.925047   2.797351   2.721985   2.076329
    12  H    2.898631   3.091427   4.035621   4.249483   1.012475
    13  H    3.226688   3.495185   4.392005   4.524720   1.009103
    14  H    5.401471   5.135086   6.620448   6.957681   3.575494
    15  C    5.279240   4.780687   6.501633   6.976864   3.750034
    16  H    7.247350   6.650427   8.507933   9.005678   5.504547
    17  H    7.357944   6.842986   8.524979   8.982840   5.874175
    18  C    6.735436   6.125289   7.946167   8.464009   5.233064
    19  H    5.238900   4.411200   6.476601   7.125095   3.938579
    20  O    3.674661   3.134442   4.687033   5.261955   3.319868
    21  C    4.700684   4.225977   5.775404   6.272611   3.809467
    22  N    4.683382   4.044933   5.961209   6.514707   3.113864
    23  H    5.079408   4.571388   6.379982   6.853219   3.151389
    24  O    5.652735   5.280445   6.598186   7.026929   4.911151
    25  H    6.932697   6.165009   8.099903   8.713855   5.714404
    26  H    6.448082   6.086588   7.446445   7.843105   5.433389
    27  Cu   2.780996   2.012434   4.020879   4.677186   2.077857
    28  Cl   4.292676   3.133058   5.248976   6.102707   4.223869
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.882161   0.000000
    13  H    2.220829   1.610286   0.000000
    14  H    4.483988   4.129411   2.950314   0.000000
    15  C    4.743485   4.322317   3.392721   1.088064   0.000000
    16  H    6.777304   5.815719   5.096095   2.490172   2.140582
    17  H    6.640037   6.437213   5.374772   2.467463   2.181126
    18  C    6.255401   5.715240   4.858011   2.143981   1.525810
    19  H    5.459114   4.184412   4.027072   2.885742   2.048571
    20  O    3.520913   4.192864   3.395900   2.953703   2.399493
    21  C    4.179542   4.629763   3.589803   2.091544   1.521533
    22  N    4.620004   3.444717   3.070605   2.080451   1.471381
    23  H    4.899161   3.231940   2.993984   2.230219   2.044022
    24  O    4.887201   5.787840   4.567906   2.767898   2.436451
    25  H    6.730687   6.201357   5.503611   3.053863   2.168594
    26  H    5.553025   6.245776   4.961456   2.657969   2.465950
    27  Cu   3.391580   2.543867   2.662791   3.458559   2.997002
    28  Cl   5.515421   4.374482   4.879193   5.078068   4.265168
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742965   0.000000
    18  C    1.084275   1.085335   0.000000
    19  H    2.648446   3.575283   2.514648   0.000000
    20  O    4.424137   4.031495   3.577745   3.119476   0.000000
    21  C    3.470155   2.860687   2.549582   2.912556   1.210197
    22  N    2.686186   3.433362   2.487185   1.011973   2.675089
    23  H    2.712000   3.793813   2.881125   1.612047   3.566992
    24  O    3.964155   2.761240   2.938208   4.056818   2.176313
    25  H    1.764186   1.763851   1.085854   2.457705   3.655826
    26  H    3.531820   2.065061   2.556421   4.254508   2.997010
    27  Cu   4.695304   5.115483   4.286453   2.463530   2.248405
    28  Cl   5.312016   5.974336   4.995905   2.693244   3.661022
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429649   0.000000
    23  H    3.258401   1.010137   0.000000
    24  O    1.313113   3.646310   4.406285   0.000000
    25  H    2.804758   2.799906   3.379967   3.177382   0.000000
    26  H    1.912930   3.868670   4.501295   0.958882   2.944462
    27  Cu   2.933476   2.045925   2.613959   4.210018   4.396753
    28  Cl   4.290563   3.132327   3.715430   5.467386   4.630830
                   26         27         28
    26  H    0.000000
    27  Cu   4.821044   0.000000
    28  Cl   6.038489   2.279200   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.55D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.562043   -1.588007    1.197946
      2          6           0       -2.334537   -1.210585    0.376989
      3          1           0       -3.958227   -0.732389    1.736281
      4          1           0       -3.284223   -2.353226    1.914011
      5          1           0       -4.349901   -2.007454    0.580242
      6          6           0       -2.579947   -0.105136   -0.629546
      7          8           0       -1.764760    0.785406   -0.803642
      8          8           0       -3.660026   -0.110600   -1.355906
      9          1           0       -4.255681   -0.837398   -1.160841
     10          7           0       -1.189232   -0.796863    1.201006
     11          1           0       -2.019866   -2.068374   -0.214779
     12          1           0       -1.518691   -0.364728    2.055302
     13          1           0       -0.673131   -1.613852    1.491619
     14          1           0        2.249739   -1.772317    1.122744
     15          6           0        2.505075   -0.875667    0.561757
     16          1           0        4.283828   -0.445008    1.672009
     17          1           0        4.574996   -1.524810    0.335156
     18          6           0        4.011851   -0.649387    0.642489
     19          1           0        2.250434    1.110547    0.993907
     20          8           0        0.999824   -0.610050   -1.287902
     21          6           0        2.002539   -1.128755   -0.851915
     22          7           0        1.744157    0.245731    1.134847
     23          1           0        1.674244    0.129356    2.135820
     24          8           0        2.664104   -1.975728   -1.606392
     25          1           0        4.315145    0.192419    0.027303
     26          1           0        3.441050   -2.345420   -1.183146
     27         29           0       -0.051774    0.655314    0.244521
     28         17           0        0.512735    2.830556   -0.135487
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7030122      0.3483964      0.2911491
 Leave Link  202 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.5776548076 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    294.799 Ang**2
 GePol: Cavity volume                                =    304.821 Ang**3
 Leave Link  301 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:13:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000104    0.000086   -0.000029 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Tue Jul 27 00:13:48 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   1830   1133.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2172.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-13 for   1553   1536.
 E= -2747.58518694349    
 DIIS: error= 2.19D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58518694349     IErMin= 1 ErrMin= 2.19D-04
 ErrMax= 2.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 5.85D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 RMSDP=7.70D-05 MaxDP=8.93D-03              OVMax= 2.66D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.09D-05    CP:  1.00D+00
 E= -2747.58518988832     Delta-E=       -0.000002944835 Rises=F Damp=F
 DIIS: error= 6.89D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58518988832     IErMin= 2 ErrMin= 6.89D-06
 ErrMax= 6.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 5.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-01 0.101D+01
 Coeff:     -0.119D-01 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.38D-06 MaxDP=7.63D-04 DE=-2.94D-06 OVMax= 9.96D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.32D-06    CP:  1.00D+00  1.03D+00
 E= -2747.58518999140     Delta-E=       -0.000000103083 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58518999140     IErMin= 3 ErrMin= 6.06D-06
 ErrMax= 6.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-02 0.426D+00 0.582D+00
 Coeff:     -0.816D-02 0.426D+00 0.582D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.34D-06 MaxDP=8.79D-04 DE=-1.03D-07 OVMax= 6.52D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  1.00D+00  1.09D+00  4.89D-01
 E= -2747.58519002037     Delta-E=       -0.000000028963 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58519002037     IErMin= 4 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-04-0.133D+00 0.267D+00 0.866D+00
 Coeff:      0.957D-04-0.133D+00 0.267D+00 0.866D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.09D-04 DE=-2.90D-08 OVMax= 2.74D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.90D-07    CP:  1.00D+00  1.08D+00  6.95D-01  8.70D-01
 E= -2747.58519002953     Delta-E=       -0.000000009168 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58519002953     IErMin= 5 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 3.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03-0.687D-01 0.933D-01 0.353D+00 0.623D+00
 Coeff:      0.283D-03-0.687D-01 0.933D-01 0.353D+00 0.623D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.13D-07 MaxDP=9.42D-05 DE=-9.17D-09 OVMax= 1.31D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.77D-07    CP:  1.00D+00  1.09D+00  6.41D-01  9.87D-01  8.25D-01
 E= -2747.58519003077     Delta-E=       -0.000000001235 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58519003077     IErMin= 6 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.729D-04 0.152D-01-0.477D-01-0.138D+00 0.266D+00 0.904D+00
 Coeff:      0.729D-04 0.152D-01-0.477D-01-0.138D+00 0.266D+00 0.904D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=5.26D-05 DE=-1.24D-09 OVMax= 2.09D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.00D+00  1.09D+00  6.59D-01  9.81D-01  1.12D+00
                    CP:  1.10D+00
 E= -2747.58519003243     Delta-E=       -0.000000001656 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58519003243     IErMin= 7 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03 0.396D-01-0.631D-01-0.223D+00-0.206D+00 0.359D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.108D-03 0.396D-01-0.631D-01-0.223D+00-0.206D+00 0.359D+00
 Coeff:      0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.13D-04 DE=-1.66D-09 OVMax= 2.77D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.10D+00  6.00D-01  1.06D+00  1.43D+00
                    CP:  2.00D+00  1.43D+00
 E= -2747.58519003404     Delta-E=       -0.000000001614 Rises=F Damp=F
 DIIS: error= 9.17D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58519003404     IErMin= 8 ErrMin= 9.17D-07
 ErrMax= 9.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 6.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-04-0.131D-01 0.448D-01 0.128D+00-0.225D+00-0.899D+00
 Coeff-Com:  0.649D-02 0.196D+01
 Coeff:     -0.819D-04-0.131D-01 0.448D-01 0.128D+00-0.225D+00-0.899D+00
 Coeff:      0.649D-02 0.196D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=2.80D-04 DE=-1.61D-09 OVMax= 5.22D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.00D+00  1.11D+00  5.31D-01  1.15D+00  1.98D+00
                    CP:  3.00D+00  2.82D+00  2.71D+00
 E= -2747.58519003634     Delta-E=       -0.000000002299 Rises=F Damp=F
 DIIS: error= 5.43D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58519003634     IErMin= 9 ErrMin= 5.43D-07
 ErrMax= 5.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 4.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.431D-01 0.798D-01 0.265D+00 0.716D-01-0.843D+00
 Coeff-Com: -0.929D+00 0.101D+01 0.138D+01
 Coeff:      0.557D-04-0.431D-01 0.798D-01 0.265D+00 0.716D-01-0.843D+00
 Coeff:     -0.929D+00 0.101D+01 0.138D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=3.22D-04 DE=-2.30D-09 OVMax= 5.84D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.12D-07    CP:  1.00D+00  1.11D+00  4.43D-01  1.28D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58519003765     Delta-E=       -0.000000001311 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58519003765     IErMin=10 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-04-0.114D-01 0.147D-01 0.557D-01 0.796D-01-0.424D-01
 Coeff-Com: -0.326D+00-0.160D+00 0.471D+00 0.918D+00
 Coeff:      0.407D-04-0.114D-01 0.147D-01 0.557D-01 0.796D-01-0.424D-01
 Coeff:     -0.326D+00-0.160D+00 0.471D+00 0.918D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.02D-07 MaxDP=1.03D-04 DE=-1.31D-09 OVMax= 1.61D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  1.12D+00  4.16D-01  1.32D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -2747.58519003773     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58519003773     IErMin=11 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 3.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-06 0.387D-02-0.826D-02-0.258D-01 0.332D-02 0.111D+00
 Coeff-Com:  0.685D-01-0.166D+00-0.116D+00 0.164D+00 0.965D+00
 Coeff:     -0.310D-06 0.387D-02-0.826D-02-0.258D-01 0.332D-02 0.111D+00
 Coeff:      0.685D-01-0.166D+00-0.116D+00 0.164D+00 0.965D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.47D-05 DE=-8.00D-11 OVMax= 3.38D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  1.00D+00  1.12D+00  4.12D-01  1.32D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.28D+00
 E= -2747.58519003776     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 9.53D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58519003776     IErMin=12 ErrMin= 9.53D-08
 ErrMax= 9.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 6.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-05 0.347D-02-0.576D-02-0.196D-01-0.116D-01 0.511D-01
 Coeff-Com:  0.805D-01-0.378D-01-0.126D+00-0.855D-01 0.385D+00 0.767D+00
 Coeff:     -0.691D-05 0.347D-02-0.576D-02-0.196D-01-0.116D-01 0.511D-01
 Coeff:      0.805D-01-0.378D-01-0.126D+00-0.855D-01 0.385D+00 0.767D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=5.04D-06 DE=-2.73D-11 OVMax= 1.37D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.12D+00  4.11D-01  1.32D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.36D+00  1.63D+00
 E= -2747.58519003778     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 8.68D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58519003778     IErMin=13 ErrMin= 8.68D-08
 ErrMax= 8.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 3.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-06-0.317D-02 0.659D-02 0.209D-01-0.100D-02-0.874D-01
 Coeff-Com: -0.627D-01 0.133D+00 0.955D-01-0.111D+00-0.770D+00-0.942D-01
 Coeff-Com:  0.187D+01
 Coeff:      0.716D-06-0.317D-02 0.659D-02 0.209D-01-0.100D-02-0.874D-01
 Coeff:     -0.627D-01 0.133D+00 0.955D-01-0.111D+00-0.770D+00-0.942D-01
 Coeff:      0.187D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.99D-08 MaxDP=9.41D-06 DE=-2.64D-11 OVMax= 2.76D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.12D+00  4.10D-01  1.32D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.58D+00  3.00D+00  2.95D+00
 E= -2747.58519003783     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 6.57D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58519003783     IErMin=14 ErrMin= 6.57D-08
 ErrMax= 6.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-05-0.490D-02 0.865D-02 0.289D-01 0.128D-01-0.917D-01
 Coeff-Com: -0.111D+00 0.992D-01 0.171D+00 0.360D-01-0.765D+00-0.820D+00
 Coeff-Com:  0.943D+00 0.149D+01
 Coeff:      0.706D-05-0.490D-02 0.865D-02 0.289D-01 0.128D-01-0.917D-01
 Coeff:     -0.111D+00 0.992D-01 0.171D+00 0.360D-01-0.765D+00-0.820D+00
 Coeff:      0.943D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.55D-05 DE=-4.82D-11 OVMax= 3.78D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.57D-08    CP:  1.00D+00  1.12D+00  4.09D-01  1.32D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58519003785     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58519003785     IErMin=15 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-05-0.148D-03-0.450D-03-0.851D-03 0.911D-02 0.149D-01
 Coeff-Com: -0.710D-02-0.504D-01 0.172D-01 0.103D+00 0.163D+00-0.353D+00
 Coeff-Com: -0.836D+00 0.751D+00 0.119D+01
 Coeff:      0.290D-05-0.148D-03-0.450D-03-0.851D-03 0.911D-02 0.149D-01
 Coeff:     -0.710D-02-0.504D-01 0.172D-01 0.103D+00 0.163D+00-0.353D+00
 Coeff:     -0.836D+00 0.751D+00 0.119D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.26D-05 DE=-1.64D-11 OVMax= 2.98D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.67D-08    CP:  1.00D+00  1.12D+00  4.09D-01  1.32D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2747.58519003779     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 9.77D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58519003785     IErMin=16 ErrMin= 9.77D-09
 ErrMax= 9.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-14 BMatP= 6.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-06 0.128D-02-0.247D-02-0.811D-02 0.307D-03 0.281D-01
 Coeff-Com:  0.281D-01-0.438D-01-0.394D-01 0.260D-01 0.254D+00 0.948D-01
 Coeff-Com: -0.521D+00-0.137D+00 0.389D+00 0.931D+00
 Coeff:     -0.941D-06 0.128D-02-0.247D-02-0.811D-02 0.307D-03 0.281D-01
 Coeff:      0.281D-01-0.438D-01-0.394D-01 0.260D-01 0.254D+00 0.948D-01
 Coeff:     -0.521D+00-0.137D+00 0.389D+00 0.931D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.39D-06 DE= 5.37D-11 OVMax= 8.40D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.98D-09    CP:  1.00D+00  1.12D+00  4.09D-01  1.32D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.23D+00
 E= -2747.58519003781     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.11D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58519003785     IErMin=17 ErrMin= 2.11D-09
 ErrMax= 2.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-15 BMatP= 8.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-06 0.329D-03-0.559D-03-0.193D-02-0.769D-03 0.513D-02
 Coeff-Com:  0.777D-02-0.561D-02-0.116D-01-0.331D-02 0.471D-01 0.549D-01
 Coeff-Com: -0.464D-01-0.102D+00-0.249D-01 0.222D+00 0.860D+00
 Coeff:     -0.509D-06 0.329D-03-0.559D-03-0.193D-02-0.769D-03 0.513D-02
 Coeff:      0.777D-02-0.561D-02-0.116D-01-0.331D-02 0.471D-01 0.549D-01
 Coeff:     -0.464D-01-0.102D+00-0.249D-01 0.222D+00 0.860D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.69D-09 MaxDP=4.90D-07 DE=-2.00D-11 OVMax= 9.05D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58519004     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739146098571D+03 PE=-9.634174209079D+03 EE= 2.583865265663D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:16:18 2021, MaxMem=  4294967296 cpu:      2380.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12555216D+03


 **** Warning!!: The largest beta MO coefficient is  0.12590835D+03

 Leave Link  801 at Tue Jul 27 00:16:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:16:19 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:16:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:20:42 2021, MaxMem=  4294967296 cpu:      4208.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.09D+00 5.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-03 6.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-05 5.60D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 3.64D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-09 4.53D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-11 4.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-13 3.16D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-15 3.23D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:37:45 2021, MaxMem=  4294967296 cpu:     16356.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Tue Jul 27 00:37:53 2021, MaxMem=  4294967296 cpu:       137.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:37:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:41:27 2021, MaxMem=  4294967296 cpu:      3425.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.61844213D-01-6.20131364D+00 4.08870414D+00
 Polarizability= 1.70147055D+02 3.77976116D+00 1.58767361D+02
                 5.88351043D+00-3.91393152D+00 1.37050055D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002322    0.000002355    0.000004370
      2        6          -0.000003264   -0.000000549    0.000002674
      3        1          -0.000000720    0.000000193    0.000005260
      4        1          -0.000000687   -0.000001871    0.000002838
      5        1           0.000001747    0.000001996    0.000004662
      6        6           0.000000744    0.000002088    0.000006967
      7        8           0.000001564    0.000003846    0.000002750
      8        8           0.000005087    0.000004736    0.000009845
      9        1          -0.000000668    0.000001728    0.000004683
     10        7          -0.000006738   -0.000006397   -0.000001361
     11        1           0.000000416   -0.000000887   -0.000000959
     12        1          -0.000003935   -0.000000812    0.000001441
     13        1           0.000000533    0.000006451   -0.000002574
     14        1          -0.000002304   -0.000007551   -0.000002475
     15        6           0.000003542    0.000000913   -0.000004741
     16        1          -0.000003198   -0.000002776   -0.000006480
     17        1           0.000000811   -0.000000756   -0.000008834
     18        6          -0.000002987   -0.000003231   -0.000007243
     19        1          -0.000002176   -0.000002318   -0.000000729
     20        8           0.000004469    0.000001031   -0.000003088
     21        6          -0.000000442   -0.000003540    0.000000134
     22        7          -0.000001585   -0.000003974    0.000000534
     23        1          -0.000002685   -0.000003944   -0.000001507
     24        8           0.000005065    0.000003668   -0.000006269
     25        1           0.000001476   -0.000000078   -0.000006170
     26        1           0.000003682    0.000000647   -0.000005044
     27       29           0.000001464    0.000008916    0.000005978
     28       17          -0.000001535    0.000000115    0.000005338
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009845 RMS     0.000003845
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Tue Jul 27 00:41:27 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000007221 RMS     0.000002394
 Search for a local minimum.
 Step number  19 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23942D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.04D-07 DEPred=-1.13D-07 R= 1.81D+00
 Trust test= 1.81D+00 RLast= 5.32D-03 DXMaxT set to 1.20D+00
 ITU=  0  0  1  0  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00083   0.00233   0.00243   0.00327   0.00399
     Eigenvalues ---    0.00459   0.00564   0.01187   0.01253   0.01303
     Eigenvalues ---    0.01623   0.01992   0.02101   0.02880   0.03301
     Eigenvalues ---    0.03800   0.03940   0.04038   0.04237   0.04414
     Eigenvalues ---    0.04548   0.04769   0.04815   0.04826   0.04873
     Eigenvalues ---    0.05009   0.05387   0.05779   0.05931   0.06049
     Eigenvalues ---    0.06313   0.07256   0.07365   0.08662   0.08966
     Eigenvalues ---    0.09591   0.11858   0.13103   0.13194   0.13643
     Eigenvalues ---    0.13772   0.14461   0.15436   0.16541   0.17371
     Eigenvalues ---    0.17528   0.18006   0.18573   0.20075   0.21384
     Eigenvalues ---    0.24567   0.24649   0.26645   0.29997   0.30523
     Eigenvalues ---    0.32477   0.34621   0.34715   0.36022   0.36127
     Eigenvalues ---    0.36203   0.36271   0.36296   0.36435   0.36814
     Eigenvalues ---    0.36960   0.36985   0.46905   0.46930   0.47641
     Eigenvalues ---    0.48190   0.49716   0.51492   0.56017   0.56263
     Eigenvalues ---    0.82902   0.84147   0.92481
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-4.01881068D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.97D-04 SmlDif=  1.00D-05
 RMS Error=  0.2171016862D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.75217   -0.65547   -0.08445   -0.01424    0.00200
 Iteration  1 RMS(Cart)=  0.00105518 RMS(Int)=  0.00000044
 Iteration  2 RMS(Cart)=  0.00000059 RMS(Int)=  0.00000031
 ITry= 1 IFail=0 DXMaxC= 4.36D-03 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88032   0.00000  -0.00003   0.00000  -0.00003   2.88029
    R2        2.05177   0.00000   0.00000   0.00000   0.00000   2.05176
    R3        2.04884   0.00000   0.00000   0.00000   0.00000   2.04884
    R4        2.05121   0.00000   0.00000   0.00000   0.00000   2.05122
    R5        2.86302   0.00000  -0.00001   0.00000   0.00000   2.86302
    R6        2.77854   0.00000   0.00001   0.00000   0.00001   2.77855
    R7        2.05712   0.00000  -0.00001   0.00000  -0.00001   2.05711
    R8        2.30508   0.00000   0.00000   0.00000   0.00000   2.30508
    R9        2.45969   0.00000   0.00000   0.00000   0.00000   2.45969
   R10        3.80295   0.00000  -0.00011   0.00000  -0.00010   3.80285
   R11        1.81364   0.00000   0.00000   0.00000   0.00000   1.81364
   R12        1.91330   0.00000   0.00000   0.00000   0.00000   1.91330
   R13        1.90693   0.00001   0.00003   0.00000   0.00003   1.90696
   R14        3.92658   0.00000   0.00016  -0.00002   0.00014   3.92672
   R15        2.05614  -0.00001  -0.00001   0.00000  -0.00001   2.05614
   R16        2.88336   0.00000  -0.00001   0.00000  -0.00001   2.88335
   R17        2.87528   0.00000   0.00007   0.00000   0.00007   2.87535
   R18        2.78051   0.00000   0.00001   0.00000   0.00001   2.78051
   R19        2.04898   0.00000   0.00001   0.00000   0.00001   2.04899
   R20        2.05099   0.00000   0.00001   0.00000   0.00001   2.05100
   R21        2.05197   0.00000   0.00000   0.00000   0.00000   2.05197
   R22        1.91235   0.00000   0.00001   0.00000   0.00001   1.91236
   R23        2.28694   0.00000   0.00001   0.00000   0.00001   2.28695
   R24        2.48142   0.00000  -0.00002   0.00000  -0.00002   2.48141
   R25        1.90888   0.00000   0.00000   0.00000   0.00000   1.90888
   R26        3.86624   0.00000  -0.00011   0.00001  -0.00010   3.86613
   R27        1.81202   0.00000  -0.00001   0.00000  -0.00001   1.81201
   R28        4.30706   0.00000   0.00022  -0.00001   0.00022   4.30728
    A1        1.94527   0.00000   0.00002   0.00000   0.00001   1.94529
    A2        1.90089   0.00000  -0.00001   0.00000  -0.00001   1.90088
    A3        1.95381   0.00000  -0.00001   0.00000   0.00000   1.95381
    A4        1.89888   0.00000  -0.00001   0.00000  -0.00001   1.89887
    A5        1.89845   0.00000   0.00003   0.00000   0.00002   1.89848
    A6        1.86408   0.00000  -0.00001   0.00000  -0.00001   1.86407
    A7        1.99112   0.00000   0.00010   0.00000   0.00011   1.99123
    A8        1.97701   0.00000   0.00002   0.00000   0.00002   1.97703
    A9        1.90760   0.00000  -0.00002   0.00000  -0.00002   1.90758
   A10        1.86836   0.00000   0.00001   0.00000   0.00001   1.86837
   A11        1.83446   0.00000  -0.00008   0.00000  -0.00008   1.83438
   A12        1.87676   0.00000  -0.00004   0.00000  -0.00004   1.87672
   A13        2.11679   0.00000  -0.00004   0.00000  -0.00004   2.11675
   A14        2.09681   0.00000   0.00004   0.00000   0.00005   2.09686
   A15        2.06914   0.00000  -0.00001   0.00000  -0.00001   2.06913
   A16        2.03457   0.00000   0.00006   0.00000   0.00006   2.03463
   A17        1.98752   0.00000   0.00002   0.00000   0.00002   1.98755
   A18        1.91718   0.00000  -0.00001   0.00000  -0.00001   1.91717
   A19        1.90919   0.00000  -0.00003   0.00000  -0.00003   1.90916
   A20        1.94452   0.00000  -0.00008   0.00001  -0.00008   1.94444
   A21        1.84313   0.00000  -0.00002   0.00000  -0.00002   1.84311
   A22        1.84237   0.00000  -0.00002   0.00000  -0.00002   1.84235
   A23        2.00251   0.00000   0.00017  -0.00001   0.00016   2.00266
   A24        1.90358   0.00000   0.00000  -0.00001  -0.00001   1.90357
   A25        1.83843   0.00000  -0.00015   0.00000  -0.00014   1.83829
   A26        1.88167   0.00000  -0.00008   0.00000  -0.00008   1.88159
   A27        1.98230   0.00000   0.00033   0.00000   0.00033   1.98263
   A28        1.95742   0.00000   0.00003   0.00000   0.00003   1.95745
   A29        1.89426   0.00000  -0.00016   0.00000  -0.00016   1.89409
   A30        1.90276   0.00000  -0.00007   0.00000  -0.00007   1.90269
   A31        1.95821   0.00000   0.00000  -0.00001  -0.00001   1.95820
   A32        1.93995   0.00000   0.00012   0.00000   0.00012   1.94006
   A33        1.86581   0.00000  -0.00008   0.00000  -0.00008   1.86573
   A34        1.89837   0.00000  -0.00004   0.00000  -0.00004   1.89832
   A35        1.89648   0.00000   0.00007   0.00001   0.00008   1.89655
   A36        2.13777   0.00000  -0.00013   0.00000  -0.00013   2.13764
   A37        2.06545   0.00000   0.00017   0.00000   0.00017   2.06562
   A38        2.07933   0.00000  -0.00005   0.00000  -0.00005   2.07929
   A39        1.91595   0.00000   0.00002  -0.00001   0.00001   1.91597
   A40        1.91128   0.00000  -0.00002   0.00000  -0.00002   1.91126
   A41        2.02310   0.00000  -0.00012   0.00001  -0.00011   2.02299
   A42        1.84532   0.00000   0.00001  -0.00001   0.00001   1.84533
   A43        1.77978   0.00000   0.00005  -0.00001   0.00004   1.77982
   A44        1.97527   0.00000   0.00007   0.00001   0.00008   1.97535
   A45        1.98591   0.00000   0.00010   0.00000   0.00011   1.98601
   A46        1.38876   0.00000  -0.00001   0.00000  -0.00001   1.38876
   A47        1.63313   0.00000  -0.00005   0.00001  -0.00004   1.63308
   A48        1.71156   0.00001   0.00032   0.00000   0.00031   1.71187
   A49        2.64527   0.00000  -0.00080   0.00001  -0.00079   2.64448
   A50        1.61702  -0.00001  -0.00005   0.00000  -0.00006   1.61696
   A51        3.10032   0.00000   0.00031   0.00000   0.00031   3.10063
   A52        2.98210   0.00000  -0.00017  -0.00001  -0.00018   2.98192
    D1       -1.00715   0.00000  -0.00010  -0.00003  -0.00012  -1.00728
    D2        1.13628   0.00000   0.00002  -0.00003  -0.00001   1.13627
    D3       -3.05478   0.00000  -0.00004  -0.00003  -0.00007  -3.05485
    D4       -3.10229   0.00000  -0.00008  -0.00003  -0.00011  -3.10240
    D5       -0.95886   0.00000   0.00003  -0.00003   0.00000  -0.95886
    D6        1.13326   0.00000  -0.00003  -0.00003  -0.00006   1.13321
    D7        1.12361   0.00000  -0.00006  -0.00003  -0.00008   1.12352
    D8       -3.01614   0.00000   0.00005  -0.00003   0.00003  -3.01612
    D9       -0.92402   0.00000   0.00000  -0.00003  -0.00003  -0.92405
   D10        2.41655   0.00000   0.00044  -0.00002   0.00042   2.41697
   D11       -0.75753   0.00000   0.00036  -0.00003   0.00033  -0.75720
   D12        0.21497   0.00000   0.00033  -0.00002   0.00031   0.21529
   D13       -2.95911   0.00000   0.00025  -0.00003   0.00022  -2.95888
   D14       -1.77732   0.00000   0.00042  -0.00002   0.00040  -1.77692
   D15        1.33179   0.00000   0.00034  -0.00003   0.00031   1.33209
   D16       -0.53121   0.00000  -0.00045   0.00002  -0.00043  -0.53164
   D17        1.48428   0.00000  -0.00050   0.00003  -0.00047   1.48380
   D18       -2.56639   0.00000  -0.00037   0.00002  -0.00035  -2.56674
   D19        1.67876   0.00000  -0.00029   0.00002  -0.00027   1.67849
   D20       -2.58894   0.00000  -0.00035   0.00003  -0.00032  -2.58925
   D21       -0.35642   0.00000  -0.00021   0.00002  -0.00019  -0.35661
   D22       -2.64086   0.00000  -0.00040   0.00002  -0.00038  -2.64124
   D23       -0.62537   0.00000  -0.00046   0.00003  -0.00043  -0.62580
   D24        1.60715   0.00000  -0.00032   0.00002  -0.00030   1.60685
   D25        0.05084   0.00000  -0.00026   0.00001  -0.00025   0.05059
   D26       -3.05877   0.00000  -0.00018   0.00002  -0.00016  -3.05893
   D27        0.03619   0.00000   0.00040   0.00002   0.00042   0.03661
   D28       -3.13701   0.00000   0.00032   0.00000   0.00033  -3.13668
   D29       -0.20712   0.00000   0.00009   0.00000   0.00009  -0.20704
   D30       -2.86305   0.00000   0.00091  -0.00001   0.00090  -2.86215
   D31        0.31463   0.00000   0.00008  -0.00001   0.00007   0.31470
   D32       -2.66747   0.00000   0.00025   0.00000   0.00025  -2.66722
   D33        1.67702   0.00000   0.00042   0.00000   0.00042   1.67744
   D34       -1.76567   0.00000   0.00015  -0.00002   0.00013  -1.76553
   D35        1.53542   0.00000   0.00032  -0.00001   0.00031   1.53574
   D36       -0.40327   0.00000   0.00049   0.00000   0.00048  -0.40279
   D37        2.49591   0.00000   0.00010  -0.00001   0.00009   2.49600
   D38       -0.48619   0.00000   0.00027   0.00000   0.00027  -0.48592
   D39       -2.42488   0.00000   0.00044   0.00000   0.00044  -2.42444
   D40       -1.12929   0.00000  -0.00025   0.00000  -0.00025  -1.12954
   D41        0.93400   0.00000  -0.00039  -0.00001  -0.00040   0.93360
   D42        3.06149   0.00000  -0.00022   0.00000  -0.00023   3.06127
   D43        3.10946   0.00000  -0.00026   0.00000  -0.00027   3.10919
   D44       -1.11044   0.00000  -0.00041  -0.00001  -0.00042  -1.11086
   D45        1.01705   0.00000  -0.00024   0.00000  -0.00024   1.01681
   D46        0.95377   0.00000  -0.00033  -0.00001  -0.00033   0.95344
   D47        3.01706   0.00000  -0.00047  -0.00001  -0.00048   3.01657
   D48       -1.13863   0.00000  -0.00030  -0.00001  -0.00031  -1.13894
   D49        1.82235   0.00000  -0.00134  -0.00005  -0.00138   1.82096
   D50       -1.28092   0.00000  -0.00114  -0.00004  -0.00118  -1.28211
   D51       -2.37880   0.00000  -0.00125  -0.00005  -0.00130  -2.38010
   D52        0.80111   0.00000  -0.00106  -0.00005  -0.00110   0.80001
   D53       -0.18902   0.00000  -0.00110  -0.00005  -0.00115  -0.19016
   D54        2.99090   0.00000  -0.00090  -0.00005  -0.00095   2.98995
   D55        2.65032   0.00000   0.00139   0.00003   0.00142   2.65174
   D56        0.63169   0.00000   0.00137   0.00005   0.00142   0.63311
   D57       -1.62882   0.00000   0.00139   0.00002   0.00142  -1.62741
   D58        0.55446   0.00000   0.00142   0.00004   0.00146   0.55592
   D59       -1.46416   0.00000   0.00141   0.00005   0.00146  -1.46271
   D60        2.55850   0.00001   0.00143   0.00003   0.00146   2.55996
   D61       -1.64983   0.00000   0.00110   0.00003   0.00113  -1.64870
   D62        2.61473   0.00000   0.00108   0.00005   0.00113   2.61586
   D63        0.35421   0.00000   0.00110   0.00002   0.00113   0.35534
   D64       -0.02916   0.00000  -0.00032  -0.00003  -0.00035  -0.02951
   D65       -3.13374   0.00000  -0.00012  -0.00003  -0.00016  -3.13390
   D66        1.42251   0.00001   0.00040  -0.00001   0.00040   1.42291
   D67       -2.18005   0.00000  -0.00036   0.00001  -0.00036  -2.18040
   D68       -2.78056   0.00001   0.00040  -0.00001   0.00039  -2.78017
   D69       -0.09992   0.00000  -0.00037   0.00000  -0.00037  -0.10029
   D70       -0.80671   0.00000   0.00047  -0.00002   0.00045  -0.80626
   D71        1.87392   0.00000  -0.00029  -0.00001  -0.00030   1.87362
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.004359     0.001800     NO 
 RMS     Displacement     0.001055     0.001200     YES
 Predicted change in Energy=-3.343610D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:41:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.159687    2.229044   -0.956155
      2          6           0       -2.007486    1.587911   -0.191616
      3          1           0       -3.677239    1.503553   -1.576355
      4          1           0       -2.765927    3.014257   -1.591672
      5          1           0       -3.878747    2.695438   -0.290087
      6          6           0       -2.421864    0.433124    0.697267
      7          8           0       -1.750704   -0.582845    0.769771
      8          8           0       -3.492851    0.524937    1.431263
      9          1           0       -3.971635    1.349038    1.318497
     10          7           0       -0.933040    1.094949   -1.065952
     11          1           0       -1.570463    2.322261    0.482729
     12          1           0       -1.319200    0.808317   -1.956924
     13          1           0       -0.298501    1.851027   -1.275781
     14          1           0        2.612681    1.529251   -0.919945
     15          6           0        2.727923    0.550508   -0.458797
     16          1           0        4.427118   -0.022545   -1.627650
     17          1           0        4.870696    0.855241   -0.188724
     18          6           0        4.184074    0.111022   -0.579437
     19          1           0        2.179560   -1.318764   -1.092690
     20          8           0        1.189805    0.321342    1.368504
     21          6           0        2.261780    0.725948    0.978947
     22          7           0        1.810134   -0.377708   -1.137803
     23          1           0        1.764362   -0.148303   -2.120482
     24          8           0        3.039426    1.379190    1.811285
     25          1           0        4.354881   -0.826566   -0.059021
     26          1           0        3.865735    1.669966    1.421277
     27         29           0       -0.032022   -0.603070   -0.276839
     28         17           0        0.195909   -2.866304   -0.131608
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524184   0.000000
     3  H    1.085746   2.170873   0.000000
     4  H    1.084199   2.137722   1.764355   0.000000
     5  H    1.085457   2.176679   1.765128   1.741878   0.000000
     6  C    2.550199   1.515043   2.809118   3.466969   2.866259
     7  O    3.587586   2.387967   3.683599   4.421113   4.049569
     8  O    2.952074   2.443350   3.168194   3.982872   2.796969
     9  H    2.570547   2.489052   2.913883   3.563113   2.099753
    10  N    2.501236   1.470343   2.821010   2.705476   3.441035
    11  H    2.145859   1.088577   3.057550   2.492215   2.462658
    12  H    2.531284   2.048858   2.487676   2.663194   3.590383
    13  H    2.903694   2.040900   3.409831   2.746103   3.808252
    14  H    5.814744   4.677590   6.324130   5.620132   6.625357
    15  C    6.142377   4.855068   6.571402   6.126651   6.948185
    16  H    7.942303   6.786744   8.246951   7.807904   8.841035
    17  H    8.183113   6.917095   8.684067   8.059009   8.941440
    18  C    7.652370   6.377070   8.045696   7.599731   8.471837
    19  H    6.411953   5.176104   6.519317   6.594081   7.311708
    20  O    5.287859   3.776354   5.810158   5.626923   5.837592
    21  C    5.949472   4.509970   6.512003   6.092806   6.572321
    22  N    5.614915   4.396947   5.817450   5.714171   6.521212
    23  H    5.590501   4.578406   5.712768   5.550221   6.578897
    24  O    6.841782   5.433830   7.523640   6.925005   7.349109
    25  H    8.161515   6.806394   8.499806   8.234492   8.958266
    26  H    7.437830   6.091214   8.118494   7.407019   7.997335
    27  Cu   4.273714   2.951291   4.406156   4.721026   5.067309
    28  Cl   6.156499   4.969767   6.015333   6.744277   6.896442
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219797   0.000000
     8  O    1.301611   2.167909   0.000000
     9  H    1.904367   2.994296   0.959736   0.000000
    10  N    2.400740   2.617909   3.621274   3.870816   0.000000
    11  H    2.083207   2.924811   2.797439   2.722370   2.076298
    12  H    2.898512   3.091342   4.035452   4.249256   1.012477
    13  H    3.226769   3.495269   4.392091   4.524840   1.009119
    14  H    5.400325   5.133733   6.619240   6.956746   3.575202
    15  C    5.279258   4.780373   6.501615   6.977141   3.750693
    16  H    7.247167   6.650342   8.507796   9.005558   5.504143
    17  H    7.358301   6.843226   8.525396   8.983450   5.874550
    18  C    6.735885   6.125635   7.946661   8.464658   5.233514
    19  H    5.238908   4.411044   6.476559   7.125180   3.938909
    20  O    3.675216   3.134108   4.687500   5.262996   3.321373
    21  C    4.701235   4.225721   5.775878   6.273675   3.811121
    22  N    4.683453   4.044809   5.961250   6.514899   3.114303
    23  H    5.079592   4.571442   6.380159   6.853486   3.151776
    24  O    5.653474   5.280122   6.598849   7.028423   4.913224
    25  H    6.934195   6.166398   8.101506   8.715599   5.715614
    26  H    6.448866   6.086379   7.447146   7.844612   5.435549
    27  Cu   2.780994   2.012379   4.020864   4.677219   2.077932
    28  Cl   4.292551   3.133045   5.248812   6.102486   4.223631
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.882198   0.000000
    13  H    2.220879   1.610288   0.000000
    14  H    4.482750   4.129741   2.950447   0.000000
    15  C    4.743595   4.323199   3.393826   1.088061   0.000000
    16  H    6.776635   5.815404   5.095642   2.490201   2.140531
    17  H    6.640145   6.437666   5.375303   2.467308   2.181119
    18  C    6.255595   5.715743   4.858600   2.143967   1.525804
    19  H    5.459091   4.184817   4.027640   2.885936   2.048585
    20  O    3.522407   4.194130   3.398122   2.953070   2.399448
    21  C    4.180972   4.631365   3.592303   2.091464   1.521571
    22  N    4.619998   3.445336   3.071260   2.080393   1.471384
    23  H    4.899127   3.232681   2.994369   2.230497   2.044011
    24  O    4.889327   5.789898   4.571035   2.768438   2.436600
    25  H    6.731887   6.202425   5.504905   3.053903   2.168674
    26  H    5.555052   6.248059   4.964652   2.659186   2.466269
    27  Cu   3.391357   2.543920   2.662985   3.457576   2.996856
    28  Cl   5.515314   4.373806   4.879220   5.077713   4.265296
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742923   0.000000
    18  C    1.084280   1.085342   0.000000
    19  H    2.649129   3.575705   2.515114   0.000000
    20  O    4.424409   4.032241   3.578317   3.118820   0.000000
    21  C    3.470343   2.861227   2.549885   2.911922   1.210202
    22  N    2.686019   3.433359   2.487212   1.011977   2.674893
    23  H    2.710897   3.793164   2.880464   1.612056   3.567030
    24  O    3.964445   2.761903   2.938370   4.056032   2.176280
    25  H    1.764162   1.763905   1.085854   2.458201   3.656942
    26  H    3.532096   2.065388   2.556267   4.253907   2.997027
    27  Cu   4.695277   5.115767   4.286835   2.463518   2.248234
    28  Cl   5.313025   5.975516   4.997048   2.693219   3.660500
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429541   0.000000
    23  H    3.258558   1.010138   0.000000
    24  O    1.313105   3.646226   4.406564   0.000000
    25  H    2.805129   2.800176   3.379415   3.177078   0.000000
    26  H    1.912982   3.868767   4.501769   0.958876   2.943334
    27  Cu   2.933396   2.045869   2.613968   4.209918   4.397989
    28  Cl   4.290156   3.132293   3.715266   5.466685   4.632802
                   26         27         28
    26  H    0.000000
    27  Cu   4.821079   0.000000
    28  Cl   6.037949   2.279315   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.75D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.562675   -1.587890    1.197752
      2          6           0       -2.334951   -1.210591    0.377095
      3          1           0       -3.959016   -0.732206    1.735864
      4          1           0       -3.285041   -2.353000    1.914002
      5          1           0       -4.350345   -2.007455    0.579888
      6          6           0       -2.579966   -0.105405   -0.629825
      7          8           0       -1.764476    0.784822   -0.804121
      8          8           0       -3.659923   -0.110801   -1.356361
      9          1           0       -4.255986   -0.837172   -1.160945
     10          7           0       -1.189859   -0.796740    1.201352
     11          1           0       -2.020096   -2.068494   -0.214403
     12          1           0       -1.519550   -0.364112    2.055312
     13          1           0       -0.674103   -1.613746    1.492586
     14          1           0        2.248636   -1.772699    1.121816
     15          6           0        2.505042   -0.875814    0.561701
     16          1           0        4.282758   -0.446636    1.674087
     17          1           0        4.574830   -1.526090    0.337206
     18          6           0        4.011852   -0.650419    0.644163
     19          1           0        2.250312    1.110399    0.993873
     20          8           0        1.000522   -0.609078   -1.288333
     21          6           0        2.003364   -1.127704   -0.852530
     22          7           0        1.744097    0.245544    1.134841
     23          1           0        1.674263    0.129146    2.135817
     24          8           0        2.665555   -1.973587   -1.607665
     25          1           0        4.316405    0.191475    0.029718
     26          1           0        3.442652   -2.343273   -1.184705
     27         29           0       -0.051828    0.654855    0.244504
     28         17           0        0.512248    2.830444   -0.134845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7030929      0.3482928      0.2911468
 Leave Link  202 at Tue Jul 27 00:41:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.5466453357 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    294.802 Ang**2
 GePol: Cavity volume                                =    304.817 Ang**3
 Leave Link  301 at Tue Jul 27 00:41:28 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:41:28 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:41:28 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5904.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000125    0.000067   -0.000039 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Tue Jul 27 00:41:29 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.04D-14 for   2194.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1537    760.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for   2194.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.36D-13 for   1192   1171.
 E= -2747.58518756202    
 DIIS: error= 1.56D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58518756202     IErMin= 1 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 3.78D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 RMSDP=6.77D-05 MaxDP=7.69D-03              OVMax= 2.77D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.18D-05    CP:  1.00D+00
 E= -2747.58519001030     Delta-E=       -0.000002448286 Rises=F Damp=F
 DIIS: error= 6.97D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58519001030     IErMin= 2 ErrMin= 6.97D-06
 ErrMax= 6.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 3.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01 0.102D+01
 Coeff:     -0.152D-01 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=5.11D-04 DE=-2.45D-06 OVMax= 9.47D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.46D-06    CP:  1.00D+00  1.04D+00
 E= -2747.58519009397     Delta-E=       -0.000000083663 Rises=F Damp=F
 DIIS: error= 5.79D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58519009397     IErMin= 3 ErrMin= 5.79D-06
 ErrMax= 5.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-01 0.438D+00 0.573D+00
 Coeff:     -0.106D-01 0.438D+00 0.573D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.16D-06 MaxDP=6.88D-04 DE=-8.37D-08 OVMax= 6.08D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  1.00D+00  1.09D+00  4.57D-01
 E= -2747.58519011897     Delta-E=       -0.000000025006 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58519011897     IErMin= 4 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.912D-04-0.129D+00 0.254D+00 0.875D+00
 Coeff:      0.912D-04-0.129D+00 0.254D+00 0.875D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.85D-04 DE=-2.50D-08 OVMax= 2.52D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.87D-07    CP:  1.00D+00  1.09D+00  6.83D-01  8.51D-01
 E= -2747.58519012603     Delta-E=       -0.000000007059 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58519012603     IErMin= 5 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-03-0.677D-01 0.913D-01 0.365D+00 0.611D+00
 Coeff:      0.340D-03-0.677D-01 0.913D-01 0.365D+00 0.611D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.21D-07 MaxDP=9.99D-05 DE=-7.06D-09 OVMax= 1.10D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.00D+00  1.09D+00  6.13D-01  9.85D-01  7.46D-01
 E= -2747.58519012687     Delta-E=       -0.000000000838 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58519012687     IErMin= 6 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03 0.126D-01-0.417D-01-0.126D+00 0.267D+00 0.888D+00
 Coeff:      0.101D-03 0.126D-01-0.417D-01-0.126D+00 0.267D+00 0.888D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.07D-07 MaxDP=3.99D-05 DE=-8.38D-10 OVMax= 1.75D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.00D+00  1.09D+00  6.31D-01  9.79D-01  1.02D+00
                    CP:  1.08D+00
 E= -2747.58519012803     Delta-E=       -0.000000001167 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58519012803     IErMin= 7 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 7.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.372D-01-0.577D-01-0.217D+00-0.207D+00 0.312D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.128D-03 0.372D-01-0.577D-01-0.217D+00-0.207D+00 0.312D+00
 Coeff:      0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.69D-04 DE=-1.17D-09 OVMax= 2.40D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  1.00D+00  1.10D+00  5.76D-01  1.06D+00  1.27D+00
                    CP:  1.95D+00  1.46D+00
 E= -2747.58519012912     Delta-E=       -0.000000001089 Rises=F Damp=F
 DIIS: error= 7.64D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58519012912     IErMin= 8 ErrMin= 7.64D-07
 ErrMax= 7.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 4.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.918D-04-0.113D-01 0.378D-01 0.114D+00-0.191D+00-0.819D+00
 Coeff-Com: -0.313D-01 0.190D+01
 Coeff:     -0.918D-04-0.113D-01 0.378D-01 0.114D+00-0.191D+00-0.819D+00
 Coeff:     -0.313D-01 0.190D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=2.16D-04 DE=-1.09D-09 OVMax= 4.21D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.11D+00  5.12D-01  1.15D+00  1.69D+00
                    CP:  3.00D+00  2.76D+00  2.67D+00
 E= -2747.58519013080     Delta-E=       -0.000000001674 Rises=F Damp=F
 DIIS: error= 4.75D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58519013080     IErMin= 9 ErrMin= 4.75D-07
 ErrMax= 4.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 3.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-04-0.418D-01 0.748D-01 0.266D+00 0.936D-01-0.785D+00
 Coeff-Com: -0.106D+01 0.105D+01 0.140D+01
 Coeff:      0.706D-04-0.418D-01 0.748D-01 0.266D+00 0.936D-01-0.785D+00
 Coeff:     -0.106D+01 0.105D+01 0.140D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=2.57D-04 DE=-1.67D-09 OVMax= 5.00D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.55D-07    CP:  1.00D+00  1.11D+00  4.30D-01  1.28D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58519013159     Delta-E=       -0.000000000792 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58519013159     IErMin=10 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-04-0.124D-01 0.162D-01 0.644D-01 0.881D-01-0.458D-01
 Coeff-Com: -0.390D+00-0.156D+00 0.518D+00 0.917D+00
 Coeff:      0.534D-04-0.124D-01 0.162D-01 0.644D-01 0.881D-01-0.458D-01
 Coeff:     -0.390D+00-0.156D+00 0.518D+00 0.917D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.39D-07 MaxDP=9.48D-05 DE=-7.92D-10 OVMax= 1.54D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.12D+00  4.00D-01  1.33D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
 E= -2747.58519013177     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58519013177     IErMin=11 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-05 0.425D-02-0.852D-02-0.289D-01-0.410D-03 0.111D+00
 Coeff-Com:  0.984D-01-0.182D+00-0.136D+00 0.146D+00 0.996D+00
 Coeff:     -0.201D-05 0.425D-02-0.852D-02-0.289D-01-0.410D-03 0.111D+00
 Coeff:      0.984D-01-0.182D+00-0.136D+00 0.146D+00 0.996D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=2.20D-05 DE=-1.82D-10 OVMax= 2.98D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.00D+00  1.12D+00  3.95D-01  1.33D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.31D+00
 E= -2747.58519013185     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 8.19D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58519013185     IErMin=12 ErrMin= 8.19D-08
 ErrMax= 8.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 4.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-05 0.298D-02-0.484D-02-0.176D-01-0.108D-01 0.413D-01
 Coeff-Com:  0.797D-01-0.366D-01-0.112D+00-0.670D-01 0.325D+00 0.800D+00
 Coeff:     -0.739D-05 0.298D-02-0.484D-02-0.176D-01-0.108D-01 0.413D-01
 Coeff:      0.797D-01-0.366D-01-0.112D+00-0.670D-01 0.325D+00 0.800D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=2.74D-06 DE=-7.82D-11 OVMax= 1.11D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.12D+00  3.95D-01  1.33D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.37D+00  1.59D+00
 E= -2747.58519013184     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 7.48D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58519013185     IErMin=13 ErrMin= 7.48D-08
 ErrMax= 7.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-06-0.291D-02 0.599D-02 0.203D-01-0.106D-02-0.819D-01
 Coeff-Com: -0.697D-01 0.145D+00 0.890D-01-0.124D+00-0.754D+00 0.916D-01
 Coeff-Com:  0.168D+01
 Coeff:      0.313D-06-0.291D-02 0.599D-02 0.203D-01-0.106D-02-0.819D-01
 Coeff:     -0.697D-01 0.145D+00 0.890D-01-0.124D+00-0.754D+00 0.916D-01
 Coeff:      0.168D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.79D-08 MaxDP=7.20D-06 DE= 1.09D-11 OVMax= 2.22D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.12D+00  3.94D-01  1.33D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.59D+00  3.00D+00  2.55D+00
 E= -2747.58519013183     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58519013185     IErMin=14 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.826D-05-0.461D-02 0.798D-02 0.285D-01 0.130D-01-0.829D-01
 Coeff-Com: -0.121D+00 0.106D+00 0.165D+00 0.193D-01-0.720D+00-0.860D+00
 Coeff-Com:  0.821D+00 0.163D+01
 Coeff:      0.826D-05-0.461D-02 0.798D-02 0.285D-01 0.130D-01-0.829D-01
 Coeff:     -0.121D+00 0.106D+00 0.165D+00 0.193D-01-0.720D+00-0.860D+00
 Coeff:      0.821D+00 0.163D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.36D-05 DE= 5.46D-12 OVMax= 3.46D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.00D+00  1.12D+00  3.93D-01  1.33D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58519013191     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58519013191     IErMin=15 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-05-0.181D-03-0.325D-03-0.519D-03 0.850D-02 0.142D-01
 Coeff-Com: -0.764D-02-0.508D-01 0.189D-01 0.937D-01 0.159D+00-0.469D+00
 Coeff-Com: -0.699D+00 0.756D+00 0.118D+01
 Coeff:      0.350D-05-0.181D-03-0.325D-03-0.519D-03 0.850D-02 0.142D-01
 Coeff:     -0.764D-02-0.508D-01 0.189D-01 0.937D-01 0.159D+00-0.469D+00
 Coeff:     -0.699D+00 0.756D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.01D-08 MaxDP=9.98D-06 DE=-8.00D-11 OVMax= 2.56D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  1.00D+00  1.12D+00  3.93D-01  1.33D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.58519013182     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 7.81D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58519013191     IErMin=16 ErrMin= 7.81D-09
 ErrMax= 7.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-14 BMatP= 4.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.943D-06 0.114D-02-0.217D-02-0.759D-02-0.255D-04 0.254D-01
 Coeff-Com:  0.293D-01-0.452D-01-0.355D-01 0.284D-01 0.238D+00 0.523D-01
 Coeff-Com: -0.448D+00-0.144D+00 0.400D+00 0.907D+00
 Coeff:     -0.943D-06 0.114D-02-0.217D-02-0.759D-02-0.255D-04 0.254D-01
 Coeff:      0.293D-01-0.452D-01-0.355D-01 0.284D-01 0.238D+00 0.523D-01
 Coeff:     -0.448D+00-0.144D+00 0.400D+00 0.907D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=1.96D-06 DE= 9.73D-11 OVMax= 6.76D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.42D-09    CP:  1.00D+00  1.12D+00  3.93D-01  1.33D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.27D+00
 E= -2747.58519013190     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.44D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58519013191     IErMin=17 ErrMin= 1.44D-09
 ErrMax= 1.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-15 BMatP= 6.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-06 0.374D-03-0.645D-03-0.232D-02-0.836D-03 0.636D-02
 Coeff-Com:  0.990D-02-0.901D-02-0.129D-01-0.244D-04 0.590D-01 0.594D-01
 Coeff-Com: -0.723D-01-0.113D+00 0.710D-02 0.273D+00 0.796D+00
 Coeff:     -0.626D-06 0.374D-03-0.645D-03-0.232D-02-0.836D-03 0.636D-02
 Coeff:      0.990D-02-0.901D-02-0.129D-01-0.244D-04 0.590D-01 0.594D-01
 Coeff:     -0.723D-01-0.113D+00 0.710D-02 0.273D+00 0.796D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.09D-09 MaxDP=4.10D-07 DE=-8.19D-11 OVMax= 7.32D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58519013     A.U. after   17 cycles
            NFock= 17  Conv=0.31D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739145935122D+03 PE=-9.634112676624D+03 EE= 2.583834906035D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:43:59 2021, MaxMem=  4294967296 cpu:      2378.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12581497D+03


 **** Warning!!: The largest beta MO coefficient is  0.12619456D+03

 Leave Link  801 at Tue Jul 27 00:43:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:43:59 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:44:00 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:48:23 2021, MaxMem=  4294967296 cpu:      4201.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.10D+00 5.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-03 6.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-05 5.61D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-07 3.64D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-09 4.48D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-11 4.13D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-13 3.17D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.45D-15 5.13D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.60D-15 7.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:05:31 2021, MaxMem=  4294967296 cpu:     16449.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Tue Jul 27 01:05:39 2021, MaxMem=  4294967296 cpu:       137.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:05:39 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:09:13 2021, MaxMem=  4294967296 cpu:      3418.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62606842D-01-6.20211037D+00 4.08840112D+00
 Polarizability= 1.70157816D+02 3.77286792D+00 1.58753698D+02
                 5.87911454D+00-3.91313846D+00 1.37065295D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001027   -0.000000008    0.000003306
      2        6           0.000000959    0.000001476    0.000002765
      3        1          -0.000001950   -0.000000484    0.000005348
      4        1          -0.000001356   -0.000000445    0.000001659
      5        1           0.000000581    0.000001438    0.000003862
      6        6           0.000001442    0.000002373    0.000004254
      7        8           0.000001190    0.000001969    0.000005409
      8        8           0.000002307    0.000003585    0.000005783
      9        1           0.000003350    0.000004197    0.000006264
     10        7          -0.000000401    0.000000172    0.000001804
     11        1           0.000002061    0.000002206    0.000001077
     12        1          -0.000002516   -0.000001801    0.000002622
     13        1          -0.000001519   -0.000002615   -0.000000472
     14        1          -0.000000663   -0.000000789   -0.000005225
     15        6          -0.000000376   -0.000001119   -0.000003947
     16        1          -0.000002433   -0.000003631   -0.000005645
     17        1           0.000000142   -0.000000446   -0.000007895
     18        6          -0.000000825   -0.000001369   -0.000005657
     19        1          -0.000002160   -0.000001938   -0.000000055
     20        8           0.000002139    0.000002106   -0.000000745
     21        6           0.000002059    0.000001955   -0.000003556
     22        7          -0.000001934   -0.000001677   -0.000001170
     23        1          -0.000003422   -0.000002991   -0.000001192
     24        8           0.000003680    0.000001327   -0.000005147
     25        1          -0.000000128   -0.000001633   -0.000004328
     26        1           0.000002825   -0.000001006   -0.000006048
     27       29          -0.000000838   -0.000001105    0.000001787
     28       17          -0.000001186    0.000000254    0.000005144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007895 RMS     0.000002889
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:09:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002048 RMS     0.000000680
 Search for a local minimum.
 Step number  20 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68019D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.41D-08 DEPred=-3.34D-08 R= 2.81D+00
 Trust test= 2.81D+00 RLast= 5.65D-03 DXMaxT set to 1.20D+00
 ITU=  0  0  0  1  0  0  1  1  0 -1  1  0  0  0  1  1  1  0  1  0
     Eigenvalues ---    0.00021   0.00224   0.00236   0.00326   0.00396
     Eigenvalues ---    0.00431   0.00562   0.01182   0.01252   0.01294
     Eigenvalues ---    0.01621   0.01989   0.02093   0.02873   0.03299
     Eigenvalues ---    0.03800   0.03935   0.04035   0.04235   0.04386
     Eigenvalues ---    0.04528   0.04769   0.04814   0.04824   0.04872
     Eigenvalues ---    0.05008   0.05381   0.05772   0.05929   0.06048
     Eigenvalues ---    0.06302   0.07248   0.07362   0.08639   0.08955
     Eigenvalues ---    0.09582   0.11839   0.13104   0.13191   0.13640
     Eigenvalues ---    0.13770   0.14438   0.15429   0.16541   0.17361
     Eigenvalues ---    0.17526   0.18005   0.18545   0.20069   0.21384
     Eigenvalues ---    0.24568   0.24644   0.26590   0.29978   0.30523
     Eigenvalues ---    0.32472   0.34619   0.34673   0.36008   0.36127
     Eigenvalues ---    0.36197   0.36271   0.36294   0.36432   0.36756
     Eigenvalues ---    0.36960   0.36974   0.46903   0.46927   0.47640
     Eigenvalues ---    0.48183   0.49700   0.51490   0.56017   0.56247
     Eigenvalues ---    0.82899   0.84074   0.92471
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-3.85960285D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.24D-06 SmlDif=  1.00D-05
 RMS Error=  0.1651132128D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:   -0.34337    2.08585   -0.63226   -0.11041    0.00019
 Iteration  1 RMS(Cart)=  0.00027616 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000007
 ITry= 1 IFail=0 DXMaxC= 1.22D-03 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88029   0.00000   0.00000   0.00000   0.00000   2.88030
    R2        2.05176   0.00000   0.00000   0.00000   0.00000   2.05176
    R3        2.04884   0.00000   0.00000   0.00000   0.00000   2.04884
    R4        2.05122   0.00000   0.00000   0.00000   0.00000   2.05122
    R5        2.86302   0.00000   0.00000   0.00000   0.00000   2.86302
    R6        2.77855   0.00000   0.00000   0.00000   0.00000   2.77854
    R7        2.05711   0.00000   0.00000   0.00000   0.00000   2.05711
    R8        2.30508   0.00000   0.00000   0.00000   0.00000   2.30508
    R9        2.45969   0.00000   0.00000   0.00000   0.00000   2.45969
   R10        3.80285   0.00000   0.00000   0.00000   0.00001   3.80285
   R11        1.81364   0.00000   0.00000   0.00000   0.00000   1.81364
   R12        1.91330   0.00000   0.00000   0.00000   0.00000   1.91330
   R13        1.90696   0.00000  -0.00001   0.00000   0.00000   1.90695
   R14        3.92672   0.00000   0.00002  -0.00003  -0.00002   3.92670
   R15        2.05614   0.00000   0.00000   0.00000   0.00000   2.05614
   R16        2.88335   0.00000   0.00000   0.00000   0.00000   2.88335
   R17        2.87535   0.00000  -0.00002   0.00000  -0.00002   2.87533
   R18        2.78051   0.00000   0.00000   0.00000   0.00000   2.78051
   R19        2.04899   0.00000   0.00000   0.00000   0.00000   2.04899
   R20        2.05100   0.00000   0.00000   0.00000   0.00000   2.05100
   R21        2.05197   0.00000   0.00000   0.00000   0.00000   2.05197
   R22        1.91236   0.00000   0.00000   0.00000   0.00000   1.91236
   R23        2.28695   0.00000   0.00000   0.00000   0.00000   2.28695
   R24        2.48141   0.00000   0.00000   0.00000   0.00000   2.48141
   R25        1.90888   0.00000   0.00000   0.00000   0.00000   1.90888
   R26        3.86613   0.00000   0.00001   0.00000   0.00002   3.86615
   R27        1.81201   0.00000   0.00000   0.00000   0.00000   1.81202
   R28        4.30728   0.00000  -0.00003   0.00000  -0.00004   4.30725
    A1        1.94529   0.00000   0.00000   0.00000   0.00000   1.94529
    A2        1.90088   0.00000   0.00001   0.00000   0.00000   1.90088
    A3        1.95381   0.00000   0.00000   0.00000   0.00000   1.95381
    A4        1.89887   0.00000   0.00000   0.00000   0.00000   1.89887
    A5        1.89848   0.00000   0.00000   0.00000   0.00000   1.89847
    A6        1.86407   0.00000   0.00000   0.00000   0.00000   1.86407
    A7        1.99123   0.00000  -0.00001   0.00000  -0.00001   1.99121
    A8        1.97703   0.00000   0.00000  -0.00001   0.00000   1.97703
    A9        1.90758   0.00000   0.00000   0.00000   0.00000   1.90758
   A10        1.86837   0.00000   0.00000   0.00000   0.00000   1.86837
   A11        1.83438   0.00000   0.00001   0.00000   0.00001   1.83439
   A12        1.87672   0.00000   0.00001   0.00000   0.00001   1.87673
   A13        2.11675   0.00000   0.00001   0.00000   0.00001   2.11675
   A14        2.09686   0.00000  -0.00001   0.00000  -0.00001   2.09685
   A15        2.06913   0.00000   0.00000   0.00000   0.00000   2.06913
   A16        2.03463   0.00000   0.00000   0.00000  -0.00001   2.03462
   A17        1.98755   0.00000  -0.00001   0.00000   0.00000   1.98754
   A18        1.91717   0.00000  -0.00001   0.00001   0.00000   1.91717
   A19        1.90916   0.00000   0.00000   0.00001   0.00000   1.90916
   A20        1.94444   0.00000   0.00000   0.00001   0.00001   1.94445
   A21        1.84311   0.00000   0.00000   0.00001   0.00000   1.84311
   A22        1.84235   0.00000   0.00000   0.00000   0.00001   1.84235
   A23        2.00266   0.00000   0.00001  -0.00003  -0.00003   2.00263
   A24        1.90357   0.00000   0.00000   0.00000   0.00000   1.90357
   A25        1.83829   0.00000   0.00004   0.00000   0.00004   1.83832
   A26        1.88159   0.00000   0.00002  -0.00001   0.00002   1.88161
   A27        1.98263   0.00000  -0.00009   0.00001  -0.00008   1.98255
   A28        1.95745   0.00000  -0.00001   0.00000  -0.00001   1.95744
   A29        1.89409   0.00000   0.00004   0.00000   0.00004   1.89414
   A30        1.90269   0.00000   0.00002   0.00000   0.00002   1.90271
   A31        1.95820   0.00000   0.00001  -0.00001   0.00000   1.95820
   A32        1.94006   0.00000  -0.00003   0.00000  -0.00003   1.94003
   A33        1.86573   0.00000   0.00002   0.00000   0.00002   1.86576
   A34        1.89832   0.00000   0.00001   0.00000   0.00001   1.89834
   A35        1.89655   0.00000  -0.00003   0.00001  -0.00002   1.89653
   A36        2.13764   0.00000   0.00004   0.00000   0.00003   2.13768
   A37        2.06562   0.00000  -0.00005   0.00001  -0.00005   2.06558
   A38        2.07929   0.00000   0.00002   0.00000   0.00001   2.07930
   A39        1.91597   0.00000   0.00000   0.00000   0.00000   1.91597
   A40        1.91126   0.00000   0.00001  -0.00001   0.00000   1.91127
   A41        2.02299   0.00000   0.00002   0.00000   0.00003   2.02302
   A42        1.84533   0.00000   0.00000   0.00000   0.00000   1.84533
   A43        1.77982   0.00000  -0.00002   0.00000  -0.00001   1.77981
   A44        1.97535   0.00000  -0.00002   0.00000  -0.00002   1.97533
   A45        1.98601   0.00000  -0.00004   0.00001  -0.00003   1.98598
   A46        1.38876   0.00000   0.00000   0.00001   0.00000   1.38876
   A47        1.63308   0.00000  -0.00001   0.00000   0.00000   1.63308
   A48        1.71187   0.00000  -0.00003  -0.00002  -0.00006   1.71182
   A49        2.64448   0.00000   0.00012   0.00004   0.00016   2.64464
   A50        1.61696   0.00000   0.00000   0.00000   0.00000   1.61696
   A51        3.10063   0.00000  -0.00004  -0.00002  -0.00005   3.10058
   A52        2.98192   0.00000   0.00006   0.00001   0.00007   2.98199
    D1       -1.00728   0.00000   0.00004  -0.00003   0.00001  -1.00727
    D2        1.13627   0.00000   0.00003  -0.00003  -0.00001   1.13626
    D3       -3.05485   0.00000   0.00004  -0.00004   0.00000  -3.05485
    D4       -3.10240   0.00000   0.00004  -0.00003   0.00001  -3.10240
    D5       -0.95886   0.00000   0.00002  -0.00003  -0.00001  -0.95887
    D6        1.13321   0.00000   0.00004  -0.00004   0.00000   1.13321
    D7        1.12352   0.00000   0.00003  -0.00003   0.00000   1.12352
    D8       -3.01612   0.00000   0.00002  -0.00004  -0.00001  -3.01613
    D9       -0.92405   0.00000   0.00003  -0.00004   0.00000  -0.92406
   D10        2.41697   0.00000   0.00001  -0.00006  -0.00005   2.41692
   D11       -0.75720   0.00000   0.00003  -0.00007  -0.00004  -0.75724
   D12        0.21529   0.00000   0.00002  -0.00005  -0.00004   0.21525
   D13       -2.95888   0.00000   0.00004  -0.00007  -0.00002  -2.95891
   D14       -1.77692   0.00000   0.00001  -0.00006  -0.00005  -1.77697
   D15        1.33209   0.00000   0.00003  -0.00007  -0.00004   1.33206
   D16       -0.53164   0.00000   0.00002   0.00006   0.00008  -0.53156
   D17        1.48380   0.00000   0.00001   0.00008   0.00009   1.48389
   D18       -2.56674   0.00000   0.00002   0.00005   0.00006  -2.56668
   D19        1.67849   0.00000   0.00000   0.00006   0.00006   1.67854
   D20       -2.58925   0.00000  -0.00001   0.00007   0.00006  -2.58919
   D21       -0.35661   0.00000   0.00000   0.00004   0.00004  -0.35657
   D22       -2.64124   0.00000   0.00001   0.00006   0.00007  -2.64117
   D23       -0.62580   0.00000   0.00000   0.00008   0.00008  -0.62572
   D24        1.60685   0.00000   0.00001   0.00005   0.00006   1.60690
   D25        0.05059   0.00000  -0.00002   0.00003   0.00001   0.05060
   D26       -3.05893   0.00000  -0.00005   0.00004   0.00000  -3.05893
   D27        0.03661   0.00000  -0.00008   0.00001  -0.00006   0.03654
   D28       -3.13668   0.00000  -0.00005   0.00000  -0.00005  -3.13674
   D29       -0.20704   0.00000   0.00002   0.00000   0.00001  -0.20702
   D30       -2.86215   0.00000  -0.00011  -0.00005  -0.00015  -2.86230
   D31        0.31470   0.00000  -0.00001  -0.00002  -0.00003   0.31467
   D32       -2.66722   0.00000  -0.00006  -0.00003  -0.00010  -2.66732
   D33        1.67744   0.00000  -0.00010  -0.00003  -0.00013   1.67732
   D34       -1.76553   0.00000   0.00000  -0.00004  -0.00004  -1.76557
   D35        1.53574   0.00000  -0.00006  -0.00005  -0.00011   1.53562
   D36       -0.40279   0.00000  -0.00009  -0.00005  -0.00014  -0.40293
   D37        2.49600   0.00000   0.00000  -0.00003  -0.00004   2.49596
   D38       -0.48592   0.00000  -0.00006  -0.00004  -0.00011  -0.48602
   D39       -2.42444   0.00000  -0.00009  -0.00004  -0.00013  -2.42457
   D40       -1.12954   0.00000   0.00010   0.00000   0.00011  -1.12943
   D41        0.93360   0.00000   0.00015   0.00000   0.00015   0.93374
   D42        3.06127   0.00000   0.00009   0.00000   0.00010   3.06137
   D43        3.10919   0.00000   0.00011   0.00000   0.00011   3.10930
   D44       -1.11086   0.00000   0.00015   0.00000   0.00015  -1.11071
   D45        1.01681   0.00000   0.00010   0.00000   0.00010   1.01691
   D46        0.95344   0.00000   0.00013   0.00000   0.00012   0.95356
   D47        3.01657   0.00000   0.00017  -0.00001   0.00017   3.01674
   D48       -1.13894   0.00000   0.00012   0.00000   0.00012  -1.13883
   D49        1.82096   0.00000   0.00045  -0.00005   0.00039   1.82136
   D50       -1.28211   0.00000   0.00039  -0.00004   0.00035  -1.28176
   D51       -2.38010   0.00000   0.00043  -0.00005   0.00038  -2.37973
   D52        0.80001   0.00000   0.00037  -0.00004   0.00033   0.80034
   D53       -0.19016   0.00000   0.00038  -0.00004   0.00034  -0.18983
   D54        2.98995   0.00000   0.00033  -0.00003   0.00029   2.99024
   D55        2.65174   0.00000  -0.00042   0.00006  -0.00036   2.65137
   D56        0.63311   0.00000  -0.00042   0.00006  -0.00036   0.63275
   D57       -1.62741   0.00000  -0.00043   0.00006  -0.00037  -1.62777
   D58        0.55592   0.00000  -0.00043   0.00006  -0.00037   0.55555
   D59       -1.46271   0.00000  -0.00044   0.00007  -0.00037  -1.46308
   D60        2.55996   0.00000  -0.00044   0.00007  -0.00038   2.55959
   D61       -1.64870   0.00000  -0.00034   0.00005  -0.00029  -1.64899
   D62        2.61586   0.00000  -0.00035   0.00005  -0.00029   2.61557
   D63        0.35534   0.00000  -0.00035   0.00005  -0.00029   0.35505
   D64       -0.02951   0.00000   0.00014  -0.00003   0.00011  -0.02940
   D65       -3.13390   0.00000   0.00009  -0.00002   0.00007  -3.13383
   D66        1.42291   0.00000  -0.00005  -0.00002  -0.00006   1.42284
   D67       -2.18040   0.00000   0.00007   0.00002   0.00009  -2.18031
   D68       -2.78017   0.00000  -0.00005  -0.00001  -0.00006  -2.78023
   D69       -0.10029   0.00000   0.00007   0.00003   0.00009  -0.10020
   D70       -0.80626   0.00000  -0.00007  -0.00001  -0.00008  -0.80633
   D71        1.87362   0.00000   0.00005   0.00003   0.00008   1.87369
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001220     0.001800     YES
 RMS     Displacement     0.000276     0.001200     YES
 Predicted change in Energy=-4.347258D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5242         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0857         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0842         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0855         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.515          -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.4703         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0886         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.2198         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.3016         -DE/DX =    0.0                 !
 ! R10   R(7,27)                 2.0124         -DE/DX =    0.0                 !
 ! R11   R(8,9)                  0.9597         -DE/DX =    0.0                 !
 ! R12   R(10,12)                1.0125         -DE/DX =    0.0                 !
 ! R13   R(10,13)                1.0091         -DE/DX =    0.0                 !
 ! R14   R(10,27)                2.0779         -DE/DX =    0.0                 !
 ! R15   R(14,15)                1.0881         -DE/DX =    0.0                 !
 ! R16   R(15,18)                1.5258         -DE/DX =    0.0                 !
 ! R17   R(15,21)                1.5216         -DE/DX =    0.0                 !
 ! R18   R(15,22)                1.4714         -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0843         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.0853         -DE/DX =    0.0                 !
 ! R21   R(18,25)                1.0859         -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.012          -DE/DX =    0.0                 !
 ! R23   R(20,21)                1.2102         -DE/DX =    0.0                 !
 ! R24   R(21,24)                1.3131         -DE/DX =    0.0                 !
 ! R25   R(22,23)                1.0101         -DE/DX =    0.0                 !
 ! R26   R(22,27)                2.0459         -DE/DX =    0.0                 !
 ! R27   R(24,26)                0.9589         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.2793         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              111.4568         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              108.9122         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.9449         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.7973         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.7748         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              106.8035         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              114.0889         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             113.2756         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             109.2963         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             107.0497         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             105.1022         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            107.528          -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              121.2806         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              120.1412         -DE/DX =    0.0                 !
 ! A15   A(7,6,8)              118.5526         -DE/DX =    0.0                 !
 ! A16   A(6,7,27)             116.5756         -DE/DX =    0.0                 !
 ! A17   A(6,8,9)              113.878          -DE/DX =    0.0                 !
 ! A18   A(2,10,12)            109.846          -DE/DX =    0.0                 !
 ! A19   A(2,10,13)            109.3868         -DE/DX =    0.0                 !
 ! A20   A(2,10,27)            111.4082         -DE/DX =    0.0                 !
 ! A21   A(12,10,13)           105.6023         -DE/DX =    0.0                 !
 ! A22   A(12,10,27)           105.5587         -DE/DX =    0.0                 !
 ! A23   A(13,10,27)           114.7441         -DE/DX =    0.0                 !
 ! A24   A(14,15,18)           109.0666         -DE/DX =    0.0                 !
 ! A25   A(14,15,21)           105.326          -DE/DX =    0.0                 !
 ! A26   A(14,15,22)           107.8072         -DE/DX =    0.0                 !
 ! A27   A(18,15,21)           113.5965         -DE/DX =    0.0                 !
 ! A28   A(18,15,22)           112.1537         -DE/DX =    0.0                 !
 ! A29   A(21,15,22)           108.5236         -DE/DX =    0.0                 !
 ! A30   A(15,18,16)           109.0163         -DE/DX =    0.0                 !
 ! A31   A(15,18,17)           112.1964         -DE/DX =    0.0                 !
 ! A32   A(15,18,25)           111.1575         -DE/DX =    0.0                 !
 ! A33   A(16,18,17)           106.8986         -DE/DX =    0.0                 !
 ! A34   A(16,18,25)           108.7659         -DE/DX =    0.0                 !
 ! A35   A(17,18,25)           108.6645         -DE/DX =    0.0                 !
 ! A36   A(15,21,20)           122.478          -DE/DX =    0.0                 !
 ! A37   A(15,21,24)           118.3514         -DE/DX =    0.0                 !
 ! A38   A(20,21,24)           119.1344         -DE/DX =    0.0                 !
 ! A39   A(15,22,19)           109.7768         -DE/DX =    0.0                 !
 ! A40   A(15,22,23)           109.5073         -DE/DX =    0.0                 !
 ! A41   A(15,22,27)           115.9087         -DE/DX =    0.0                 !
 ! A42   A(19,22,23)           105.7294         -DE/DX =    0.0                 !
 ! A43   A(19,22,27)           101.9764         -DE/DX =    0.0                 !
 ! A44   A(23,22,27)           113.1791         -DE/DX =    0.0                 !
 ! A45   A(21,24,26)           113.79           -DE/DX =    0.0                 !
 ! A46   A(7,27,10)             79.57           -DE/DX =    0.0                 !
 ! A47   A(7,27,28)             93.5687         -DE/DX =    0.0                 !
 ! A48   A(10,27,22)            98.083          -DE/DX =    0.0                 !
 ! A49   A(10,27,28)           151.5173         -DE/DX =    0.0                 !
 ! A50   A(22,27,28)            92.6451         -DE/DX =    0.0                 !
 ! A51   L(7,27,22,10,-1)      177.653          -DE/DX =    0.0                 !
 ! A52   L(7,27,22,10,-2)      170.8512         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -57.7127         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)            65.1035         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)          -175.0301         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)           -177.7547         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           -54.9385         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)            64.9279         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             64.3731         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)          -172.8107         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)           -52.9443         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            138.4821         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)            -43.3845         -DE/DX =    0.0                 !
 ! D12   D(10,2,6,7)            12.335          -DE/DX =    0.0                 !
 ! D13   D(10,2,6,8)          -169.5316         -DE/DX =    0.0                 !
 ! D14   D(11,2,6,7)          -101.81           -DE/DX =    0.0                 !
 ! D15   D(11,2,6,8)            76.3234         -DE/DX =    0.0                 !
 ! D16   D(1,2,10,12)          -30.4609         -DE/DX =    0.0                 !
 ! D17   D(1,2,10,13)           85.0155         -DE/DX =    0.0                 !
 ! D18   D(1,2,10,27)         -147.0635         -DE/DX =    0.0                 !
 ! D19   D(6,2,10,12)           96.1703         -DE/DX =    0.0                 !
 ! D20   D(6,2,10,13)         -148.3534         -DE/DX =    0.0                 !
 ! D21   D(6,2,10,27)          -20.4324         -DE/DX =    0.0                 !
 ! D22   D(11,2,10,12)        -151.3319         -DE/DX =    0.0                 !
 ! D23   D(11,2,10,13)         -35.8555         -DE/DX =    0.0                 !
 ! D24   D(11,2,10,27)          92.0655         -DE/DX =    0.0                 !
 ! D25   D(2,6,7,27)             2.8986         -DE/DX =    0.0                 !
 ! D26   D(8,6,7,27)          -175.2637         -DE/DX =    0.0                 !
 ! D27   D(2,6,8,9)              2.0974         -DE/DX =    0.0                 !
 ! D28   D(7,6,8,9)           -179.7187         -DE/DX =    0.0                 !
 ! D29   D(6,7,27,10)          -11.8623         -DE/DX =    0.0                 !
 ! D30   D(6,7,27,28)         -163.9891         -DE/DX =    0.0                 !
 ! D31   D(2,10,27,7)           18.0309         -DE/DX =    0.0                 !
 ! D32   D(2,10,27,22)        -152.8204         -DE/DX =    0.0                 !
 ! D33   D(2,10,27,28)          96.1104         -DE/DX =    0.0                 !
 ! D34   D(12,10,27,7)        -101.1576         -DE/DX =    0.0                 !
 ! D35   D(12,10,27,22)         87.9912         -DE/DX =    0.0                 !
 ! D36   D(12,10,27,28)        -23.0781         -DE/DX =    0.0                 !
 ! D37   D(13,10,27,7)         143.0103         -DE/DX =    0.0                 !
 ! D38   D(13,10,27,22)        -27.841          -DE/DX =    0.0                 !
 ! D39   D(13,10,27,28)       -138.9102         -DE/DX =    0.0                 !
 ! D40   D(14,15,18,16)        -64.7178         -DE/DX =    0.0                 !
 ! D41   D(14,15,18,17)         53.4911         -DE/DX =    0.0                 !
 ! D42   D(14,15,18,25)        175.3977         -DE/DX =    0.0                 !
 ! D43   D(21,15,18,16)        178.1436         -DE/DX =    0.0                 !
 ! D44   D(21,15,18,17)        -63.6475         -DE/DX =    0.0                 !
 ! D45   D(21,15,18,25)         58.2591         -DE/DX =    0.0                 !
 ! D46   D(22,15,18,16)         54.6279         -DE/DX =    0.0                 !
 ! D47   D(22,15,18,17)        172.8368         -DE/DX =    0.0                 !
 ! D48   D(22,15,18,25)        -65.2566         -DE/DX =    0.0                 !
 ! D49   D(14,15,21,20)        104.3336         -DE/DX =    0.0                 !
 ! D50   D(14,15,21,24)        -73.4593         -DE/DX =    0.0                 !
 ! D51   D(18,15,21,20)       -136.3699         -DE/DX =    0.0                 !
 ! D52   D(18,15,21,24)         45.8372         -DE/DX =    0.0                 !
 ! D53   D(22,15,21,20)        -10.8956         -DE/DX =    0.0                 !
 ! D54   D(22,15,21,24)        171.3115         -DE/DX =    0.0                 !
 ! D55   D(14,15,22,19)        151.9333         -DE/DX =    0.0                 !
 ! D56   D(14,15,22,23)         36.2745         -DE/DX =    0.0                 !
 ! D57   D(14,15,22,27)        -93.2436         -DE/DX =    0.0                 !
 ! D58   D(18,15,22,19)         31.8519         -DE/DX =    0.0                 !
 ! D59   D(18,15,22,23)        -83.8069         -DE/DX =    0.0                 !
 ! D60   D(18,15,22,27)        146.675          -DE/DX =    0.0                 !
 ! D61   D(21,15,22,19)        -94.4636         -DE/DX =    0.0                 !
 ! D62   D(21,15,22,23)        149.8777         -DE/DX =    0.0                 !
 ! D63   D(21,15,22,27)         20.3596         -DE/DX =    0.0                 !
 ! D64   D(15,21,24,26)         -1.6906         -DE/DX =    0.0                 !
 ! D65   D(20,21,24,26)       -179.559          -DE/DX =    0.0                 !
 ! D66   D(15,22,27,10)         81.5265         -DE/DX =    0.0                 !
 ! D67   D(15,22,27,28)       -124.9279         -DE/DX =    0.0                 !
 ! D68   D(19,22,27,10)       -159.292          -DE/DX =    0.0                 !
 ! D69   D(19,22,27,28)         -5.7464         -DE/DX =    0.0                 !
 ! D70   D(23,22,27,10)        -46.1951         -DE/DX =    0.0                 !
 ! D71   D(23,22,27,28)        107.3505         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.420 Angstoms.
 Leave Link  103 at Tue Jul 27 01:09:14 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.159687    2.229044   -0.956155
      2          6           0       -2.007486    1.587911   -0.191616
      3          1           0       -3.677239    1.503553   -1.576355
      4          1           0       -2.765927    3.014257   -1.591672
      5          1           0       -3.878747    2.695438   -0.290087
      6          6           0       -2.421864    0.433124    0.697267
      7          8           0       -1.750704   -0.582845    0.769771
      8          8           0       -3.492851    0.524937    1.431263
      9          1           0       -3.971635    1.349038    1.318497
     10          7           0       -0.933040    1.094949   -1.065952
     11          1           0       -1.570463    2.322261    0.482729
     12          1           0       -1.319200    0.808317   -1.956924
     13          1           0       -0.298501    1.851027   -1.275781
     14          1           0        2.612681    1.529251   -0.919945
     15          6           0        2.727923    0.550508   -0.458797
     16          1           0        4.427118   -0.022545   -1.627650
     17          1           0        4.870696    0.855241   -0.188724
     18          6           0        4.184074    0.111022   -0.579437
     19          1           0        2.179560   -1.318764   -1.092690
     20          8           0        1.189805    0.321342    1.368504
     21          6           0        2.261780    0.725948    0.978947
     22          7           0        1.810134   -0.377708   -1.137803
     23          1           0        1.764362   -0.148303   -2.120482
     24          8           0        3.039426    1.379190    1.811285
     25          1           0        4.354881   -0.826566   -0.059021
     26          1           0        3.865735    1.669966    1.421277
     27         29           0       -0.032022   -0.603070   -0.276839
     28         17           0        0.195909   -2.866304   -0.131608
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524184   0.000000
     3  H    1.085746   2.170873   0.000000
     4  H    1.084199   2.137722   1.764355   0.000000
     5  H    1.085457   2.176679   1.765128   1.741878   0.000000
     6  C    2.550199   1.515043   2.809118   3.466969   2.866259
     7  O    3.587586   2.387967   3.683599   4.421113   4.049569
     8  O    2.952074   2.443350   3.168194   3.982872   2.796969
     9  H    2.570547   2.489052   2.913883   3.563113   2.099753
    10  N    2.501236   1.470343   2.821010   2.705476   3.441035
    11  H    2.145859   1.088577   3.057550   2.492215   2.462658
    12  H    2.531284   2.048858   2.487676   2.663194   3.590383
    13  H    2.903694   2.040900   3.409831   2.746103   3.808252
    14  H    5.814744   4.677590   6.324130   5.620132   6.625357
    15  C    6.142377   4.855068   6.571402   6.126651   6.948185
    16  H    7.942303   6.786744   8.246951   7.807904   8.841035
    17  H    8.183113   6.917095   8.684067   8.059009   8.941440
    18  C    7.652370   6.377070   8.045696   7.599731   8.471837
    19  H    6.411953   5.176104   6.519317   6.594081   7.311708
    20  O    5.287859   3.776354   5.810158   5.626923   5.837592
    21  C    5.949472   4.509970   6.512003   6.092806   6.572321
    22  N    5.614915   4.396947   5.817450   5.714171   6.521212
    23  H    5.590501   4.578406   5.712768   5.550221   6.578897
    24  O    6.841782   5.433830   7.523640   6.925005   7.349109
    25  H    8.161515   6.806394   8.499806   8.234492   8.958266
    26  H    7.437830   6.091214   8.118494   7.407019   7.997335
    27  Cu   4.273714   2.951291   4.406156   4.721026   5.067309
    28  Cl   6.156499   4.969767   6.015333   6.744277   6.896442
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219797   0.000000
     8  O    1.301611   2.167909   0.000000
     9  H    1.904367   2.994296   0.959736   0.000000
    10  N    2.400740   2.617909   3.621274   3.870816   0.000000
    11  H    2.083207   2.924811   2.797439   2.722370   2.076298
    12  H    2.898512   3.091342   4.035452   4.249256   1.012477
    13  H    3.226769   3.495269   4.392091   4.524840   1.009119
    14  H    5.400325   5.133733   6.619240   6.956746   3.575202
    15  C    5.279258   4.780373   6.501615   6.977141   3.750693
    16  H    7.247167   6.650342   8.507796   9.005558   5.504143
    17  H    7.358301   6.843226   8.525396   8.983450   5.874550
    18  C    6.735885   6.125635   7.946661   8.464658   5.233514
    19  H    5.238908   4.411044   6.476559   7.125180   3.938909
    20  O    3.675216   3.134108   4.687500   5.262996   3.321373
    21  C    4.701235   4.225721   5.775878   6.273675   3.811121
    22  N    4.683453   4.044809   5.961250   6.514899   3.114303
    23  H    5.079592   4.571442   6.380159   6.853486   3.151776
    24  O    5.653474   5.280122   6.598849   7.028423   4.913224
    25  H    6.934195   6.166398   8.101506   8.715599   5.715614
    26  H    6.448866   6.086379   7.447146   7.844612   5.435549
    27  Cu   2.780994   2.012379   4.020864   4.677219   2.077932
    28  Cl   4.292551   3.133045   5.248812   6.102486   4.223631
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.882198   0.000000
    13  H    2.220879   1.610288   0.000000
    14  H    4.482750   4.129741   2.950447   0.000000
    15  C    4.743595   4.323199   3.393826   1.088061   0.000000
    16  H    6.776635   5.815404   5.095642   2.490201   2.140531
    17  H    6.640145   6.437666   5.375303   2.467308   2.181119
    18  C    6.255595   5.715743   4.858600   2.143967   1.525804
    19  H    5.459091   4.184817   4.027640   2.885936   2.048585
    20  O    3.522407   4.194130   3.398122   2.953070   2.399448
    21  C    4.180972   4.631365   3.592303   2.091464   1.521571
    22  N    4.619998   3.445336   3.071260   2.080393   1.471384
    23  H    4.899127   3.232681   2.994369   2.230497   2.044011
    24  O    4.889327   5.789898   4.571035   2.768438   2.436600
    25  H    6.731887   6.202425   5.504905   3.053903   2.168674
    26  H    5.555052   6.248059   4.964652   2.659186   2.466269
    27  Cu   3.391357   2.543920   2.662985   3.457576   2.996856
    28  Cl   5.515314   4.373806   4.879220   5.077713   4.265296
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.742923   0.000000
    18  C    1.084280   1.085342   0.000000
    19  H    2.649129   3.575705   2.515114   0.000000
    20  O    4.424409   4.032241   3.578317   3.118820   0.000000
    21  C    3.470343   2.861227   2.549885   2.911922   1.210202
    22  N    2.686019   3.433359   2.487212   1.011977   2.674893
    23  H    2.710897   3.793164   2.880464   1.612056   3.567030
    24  O    3.964445   2.761903   2.938370   4.056032   2.176280
    25  H    1.764162   1.763905   1.085854   2.458201   3.656942
    26  H    3.532096   2.065388   2.556267   4.253907   2.997027
    27  Cu   4.695277   5.115767   4.286835   2.463518   2.248234
    28  Cl   5.313025   5.975516   4.997048   2.693219   3.660500
                   21         22         23         24         25
    21  C    0.000000
    22  N    2.429541   0.000000
    23  H    3.258558   1.010138   0.000000
    24  O    1.313105   3.646226   4.406564   0.000000
    25  H    2.805129   2.800176   3.379415   3.177078   0.000000
    26  H    1.912982   3.868767   4.501769   0.958876   2.943334
    27  Cu   2.933396   2.045869   2.613968   4.209918   4.397989
    28  Cl   4.290156   3.132293   3.715266   5.466685   4.632802
                   26         27         28
    26  H    0.000000
    27  Cu   4.821079   0.000000
    28  Cl   6.037949   2.279315   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.03D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.562675   -1.587890    1.197752
      2          6           0       -2.334951   -1.210591    0.377095
      3          1           0       -3.959016   -0.732206    1.735864
      4          1           0       -3.285041   -2.353000    1.914002
      5          1           0       -4.350345   -2.007455    0.579888
      6          6           0       -2.579966   -0.105405   -0.629825
      7          8           0       -1.764476    0.784822   -0.804121
      8          8           0       -3.659923   -0.110801   -1.356361
      9          1           0       -4.255986   -0.837172   -1.160945
     10          7           0       -1.189859   -0.796740    1.201352
     11          1           0       -2.020096   -2.068494   -0.214403
     12          1           0       -1.519550   -0.364112    2.055312
     13          1           0       -0.674103   -1.613746    1.492586
     14          1           0        2.248636   -1.772699    1.121816
     15          6           0        2.505042   -0.875814    0.561701
     16          1           0        4.282758   -0.446636    1.674087
     17          1           0        4.574830   -1.526090    0.337206
     18          6           0        4.011852   -0.650419    0.644163
     19          1           0        2.250312    1.110399    0.993873
     20          8           0        1.000522   -0.609078   -1.288333
     21          6           0        2.003364   -1.127704   -0.852530
     22          7           0        1.744097    0.245544    1.134841
     23          1           0        1.674263    0.129146    2.135817
     24          8           0        2.665555   -1.973587   -1.607665
     25          1           0        4.316405    0.191475    0.029718
     26          1           0        3.442652   -2.343273   -1.184705
     27         29           0       -0.051828    0.654855    0.244504
     28         17           0        0.512248    2.830444   -0.134845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7030929      0.3482928      0.2911468
 Leave Link  202 at Tue Jul 27 01:09:14 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42206-102.74862 -39.82368 -34.89024 -34.88038
 Alpha  occ. eigenvalues --  -34.85146 -19.80352 -19.79128 -19.76097 -19.74113
 Alpha  occ. eigenvalues --  -14.88253 -14.87796 -10.79821 -10.78438 -10.68917
 Alpha  occ. eigenvalues --  -10.68418 -10.61679 -10.61456  -9.82662  -7.47718
 Alpha  occ. eigenvalues --   -7.47421  -7.47404  -4.80566  -3.26028  -3.24099
 Alpha  occ. eigenvalues --   -3.18293  -1.32151  -1.30493  -1.22984  -1.21252
 Alpha  occ. eigenvalues --   -1.09181  -1.08677  -0.91021  -0.90519  -0.86744
 Alpha  occ. eigenvalues --   -0.80820  -0.79940  -0.77189  -0.75615  -0.67342
 Alpha  occ. eigenvalues --   -0.66916  -0.65361  -0.63026  -0.62123  -0.61146
 Alpha  occ. eigenvalues --   -0.60366  -0.58774  -0.58693  -0.57560  -0.57019
 Alpha  occ. eigenvalues --   -0.55699  -0.54984  -0.54032  -0.53420  -0.52286
 Alpha  occ. eigenvalues --   -0.52179  -0.51003  -0.50398  -0.49273  -0.48465
 Alpha  occ. eigenvalues --   -0.46442  -0.45956  -0.44676  -0.43693  -0.43377
 Alpha  occ. eigenvalues --   -0.42207  -0.40055  -0.39740  -0.35339  -0.34384
 Alpha  occ. eigenvalues --   -0.34261
 Alpha virt. eigenvalues --   -0.00957   0.00162   0.00985   0.01820   0.01976
 Alpha virt. eigenvalues --    0.02664   0.03280   0.03952   0.04423   0.04972
 Alpha virt. eigenvalues --    0.05637   0.06057   0.06110   0.06476   0.07310
 Alpha virt. eigenvalues --    0.07375   0.08371   0.08708   0.09262   0.09638
 Alpha virt. eigenvalues --    0.09899   0.10347   0.11016   0.11232   0.11910
 Alpha virt. eigenvalues --    0.12314   0.12518   0.13331   0.14060   0.14326
 Alpha virt. eigenvalues --    0.14804   0.14977   0.15173   0.15655   0.15993
 Alpha virt. eigenvalues --    0.16475   0.16567   0.16894   0.17191   0.17422
 Alpha virt. eigenvalues --    0.17731   0.18311   0.18393   0.19275   0.19578
 Alpha virt. eigenvalues --    0.19860   0.20044   0.20638   0.21317   0.21403
 Alpha virt. eigenvalues --    0.22743   0.22964   0.23315   0.23461   0.23835
 Alpha virt. eigenvalues --    0.24619   0.25172   0.25863   0.26455   0.26809
 Alpha virt. eigenvalues --    0.27146   0.27253   0.27814   0.28557   0.28915
 Alpha virt. eigenvalues --    0.30150   0.30510   0.31008   0.31768   0.31786
 Alpha virt. eigenvalues --    0.32371   0.32803   0.33176   0.33652   0.34353
 Alpha virt. eigenvalues --    0.35298   0.35811   0.36108   0.36459   0.37229
 Alpha virt. eigenvalues --    0.38111   0.39014   0.39425   0.39741   0.40564
 Alpha virt. eigenvalues --    0.40967   0.41916   0.42402   0.43205   0.43963
 Alpha virt. eigenvalues --    0.44814   0.45297   0.45676   0.47068   0.47803
 Alpha virt. eigenvalues --    0.47960   0.49497   0.50603   0.52842   0.53771
 Alpha virt. eigenvalues --    0.56141   0.56777   0.57611   0.59749   0.60412
 Alpha virt. eigenvalues --    0.63345   0.64781   0.71752   0.72967   0.73931
 Alpha virt. eigenvalues --    0.75389   0.76141   0.78326   0.79490   0.79769
 Alpha virt. eigenvalues --    0.80241   0.81553   0.82251   0.83149   0.83792
 Alpha virt. eigenvalues --    0.86603   0.86865   0.88135   0.89104   0.89575
 Alpha virt. eigenvalues --    0.91568   0.91978   0.96413   0.97174   0.97973
 Alpha virt. eigenvalues --    0.99998   1.01849   1.03625   1.03910   1.04810
 Alpha virt. eigenvalues --    1.05644   1.07467   1.07679   1.09351   1.09680
 Alpha virt. eigenvalues --    1.10337   1.11366   1.11991   1.12818   1.13636
 Alpha virt. eigenvalues --    1.15777   1.16609   1.17629   1.19018   1.19824
 Alpha virt. eigenvalues --    1.20598   1.21865   1.23369   1.24556   1.25235
 Alpha virt. eigenvalues --    1.26598   1.26840   1.29160   1.29708   1.31923
 Alpha virt. eigenvalues --    1.32902   1.34501   1.36584   1.37747   1.38286
 Alpha virt. eigenvalues --    1.40434   1.42298   1.44131   1.44903   1.45942
 Alpha virt. eigenvalues --    1.47694   1.48556   1.49938   1.52814   1.53971
 Alpha virt. eigenvalues --    1.57501   1.58202   1.59740   1.62413   1.64918
 Alpha virt. eigenvalues --    1.65634   1.66990   1.69259   1.69665   1.71868
 Alpha virt. eigenvalues --    1.73914   1.76269   1.77664   1.80068   1.83091
 Alpha virt. eigenvalues --    1.85229   1.87553   1.88837   1.90594   1.91711
 Alpha virt. eigenvalues --    1.94192   1.94699   1.97037   1.98940   1.99656
 Alpha virt. eigenvalues --    2.00453   2.02140   2.02726   2.05497   2.07323
 Alpha virt. eigenvalues --    2.09448   2.12325   2.13349   2.13733   2.14144
 Alpha virt. eigenvalues --    2.15012   2.15631   2.16316   2.16591   2.17437
 Alpha virt. eigenvalues --    2.23937   2.24563   2.25384   2.26662   2.27457
 Alpha virt. eigenvalues --    2.30615   2.32550   2.34295   2.38013   2.38984
 Alpha virt. eigenvalues --    2.39510   2.41772   2.42573   2.43637   2.44128
 Alpha virt. eigenvalues --    2.44836   2.46392   2.46851   2.49615   2.50069
 Alpha virt. eigenvalues --    2.51418   2.52110   2.53795   2.54571   2.56463
 Alpha virt. eigenvalues --    2.57421   2.59897   2.61845   2.63915   2.64296
 Alpha virt. eigenvalues --    2.66435   2.67997   2.68239   2.68925   2.70170
 Alpha virt. eigenvalues --    2.71379   2.74625   2.76325   2.77713   2.78840
 Alpha virt. eigenvalues --    2.80085   2.80517   2.84214   2.85320   2.85899
 Alpha virt. eigenvalues --    2.87697   2.88211   2.90498   2.92430   2.95946
 Alpha virt. eigenvalues --    2.97978   2.99788   3.01238   3.01651   3.02418
 Alpha virt. eigenvalues --    3.03171   3.03522   3.07387   3.10078   3.13977
 Alpha virt. eigenvalues --    3.16140   3.17599   3.21474   3.23216   3.35642
 Alpha virt. eigenvalues --    3.37494   3.40221   3.40444   3.48492   3.50926
 Alpha virt. eigenvalues --    3.53455   3.53830   3.59973   3.60267   3.64411
 Alpha virt. eigenvalues --    3.64687   3.66770   3.67801   3.69809   3.70339
 Alpha virt. eigenvalues --    4.03539   4.08265   4.20699   4.44083   4.48386
 Alpha virt. eigenvalues --    4.54147   4.59009   4.61120   4.65550   4.66154
 Alpha virt. eigenvalues --    4.66977   4.68894   4.89473   4.92297   4.92700
 Alpha virt. eigenvalues --    4.98070  40.71599
  Beta  occ. eigenvalues -- -325.42166-102.74804 -39.79488 -34.85193 -34.84963
  Beta  occ. eigenvalues --  -34.84336 -19.80348 -19.79128 -19.75908 -19.74113
  Beta  occ. eigenvalues --  -14.88071 -14.87559 -10.79825 -10.78434 -10.68921
  Beta  occ. eigenvalues --  -10.68422 -10.61676 -10.61449  -9.82604  -7.47525
  Beta  occ. eigenvalues --   -7.47383  -7.47371  -4.74031  -3.16137  -3.15234
  Beta  occ. eigenvalues --   -3.14928  -1.32036  -1.30492  -1.22713  -1.21250
  Beta  occ. eigenvalues --   -1.08880  -1.08294  -0.90928  -0.90389  -0.86266
  Beta  occ. eigenvalues --   -0.80730  -0.79919  -0.76961  -0.75593  -0.67199
  Beta  occ. eigenvalues --   -0.66541  -0.63184  -0.62468  -0.61951  -0.60770
  Beta  occ. eigenvalues --   -0.58550  -0.58115  -0.57362  -0.56561  -0.54502
  Beta  occ. eigenvalues --   -0.53564  -0.52485  -0.51971  -0.51119  -0.50887
  Beta  occ. eigenvalues --   -0.50586  -0.49961  -0.49333  -0.48214  -0.46436
  Beta  occ. eigenvalues --   -0.45918  -0.44404  -0.43719  -0.42709  -0.42612
  Beta  occ. eigenvalues --   -0.41361  -0.39480  -0.37294  -0.34190  -0.34154
  Beta virt. eigenvalues --   -0.03981  -0.00929   0.00184   0.00993   0.01828
  Beta virt. eigenvalues --    0.01996   0.02676   0.03297   0.03967   0.04447
  Beta virt. eigenvalues --    0.05007   0.05645   0.06077   0.06125   0.06483
  Beta virt. eigenvalues --    0.07320   0.07411   0.08382   0.08766   0.09284
  Beta virt. eigenvalues --    0.09669   0.09932   0.10374   0.11025   0.11243
  Beta virt. eigenvalues --    0.11944   0.12322   0.12539   0.13343   0.14092
  Beta virt. eigenvalues --    0.14357   0.14813   0.15069   0.15200   0.15682
  Beta virt. eigenvalues --    0.16158   0.16509   0.16668   0.16924   0.17203
  Beta virt. eigenvalues --    0.17437   0.17761   0.18337   0.18424   0.19297
  Beta virt. eigenvalues --    0.19593   0.19879   0.20066   0.20659   0.21338
  Beta virt. eigenvalues --    0.21487   0.22795   0.23011   0.23354   0.23496
  Beta virt. eigenvalues --    0.23866   0.24679   0.25227   0.25918   0.26488
  Beta virt. eigenvalues --    0.26891   0.27179   0.27336   0.27913   0.28733
  Beta virt. eigenvalues --    0.28952   0.30177   0.30534   0.31037   0.31791
  Beta virt. eigenvalues --    0.31830   0.32400   0.32874   0.33224   0.33731
  Beta virt. eigenvalues --    0.34376   0.35342   0.35842   0.36148   0.36554
  Beta virt. eigenvalues --    0.37296   0.38199   0.39097   0.39484   0.39826
  Beta virt. eigenvalues --    0.40610   0.40996   0.42016   0.42435   0.43330
  Beta virt. eigenvalues --    0.44008   0.44854   0.45370   0.45725   0.47209
  Beta virt. eigenvalues --    0.47876   0.48061   0.49548   0.50692   0.52928
  Beta virt. eigenvalues --    0.53882   0.56221   0.56915   0.57860   0.59823
  Beta virt. eigenvalues --    0.60575   0.63648   0.65004   0.71980   0.73056
  Beta virt. eigenvalues --    0.74056   0.75477   0.76309   0.78351   0.79532
  Beta virt. eigenvalues --    0.79818   0.80315   0.81605   0.82299   0.83255
  Beta virt. eigenvalues --    0.83886   0.86636   0.86917   0.88363   0.89378
  Beta virt. eigenvalues --    0.89644   0.91603   0.92128   0.96499   0.97295
  Beta virt. eigenvalues --    0.98365   1.00196   1.01966   1.03712   1.04062
  Beta virt. eigenvalues --    1.04954   1.05810   1.07572   1.07805   1.09514
  Beta virt. eigenvalues --    1.09875   1.10508   1.11521   1.12048   1.13049
  Beta virt. eigenvalues --    1.13762   1.15900   1.16719   1.17716   1.19215
  Beta virt. eigenvalues --    1.19906   1.20689   1.21939   1.23433   1.24647
  Beta virt. eigenvalues --    1.25333   1.26679   1.26942   1.29258   1.29783
  Beta virt. eigenvalues --    1.32045   1.32954   1.34552   1.36627   1.37816
  Beta virt. eigenvalues --    1.38468   1.40505   1.42372   1.44195   1.44964
  Beta virt. eigenvalues --    1.46050   1.47795   1.48587   1.49990   1.52901
  Beta virt. eigenvalues --    1.54019   1.57625   1.58301   1.59873   1.62474
  Beta virt. eigenvalues --    1.65003   1.65759   1.67404   1.69385   1.69756
  Beta virt. eigenvalues --    1.72176   1.74091   1.76358   1.77743   1.80327
  Beta virt. eigenvalues --    1.83234   1.85343   1.87668   1.88884   1.90644
  Beta virt. eigenvalues --    1.91941   1.94283   1.94798   1.97176   1.99042
  Beta virt. eigenvalues --    1.99767   2.00561   2.02484   2.02821   2.05732
  Beta virt. eigenvalues --    2.07410   2.09663   2.12428   2.13417   2.13793
  Beta virt. eigenvalues --    2.14226   2.15117   2.15762   2.16491   2.16838
  Beta virt. eigenvalues --    2.17667   2.24190   2.24669   2.25481   2.26697
  Beta virt. eigenvalues --    2.27503   2.31288   2.32841   2.34474   2.38134
  Beta virt. eigenvalues --    2.39262   2.39772   2.41933   2.43017   2.43847
  Beta virt. eigenvalues --    2.44569   2.45471   2.46506   2.47167   2.49899
  Beta virt. eigenvalues --    2.50379   2.51715   2.52327   2.54200   2.54754
  Beta virt. eigenvalues --    2.56518   2.57662   2.60124   2.62247   2.64329
  Beta virt. eigenvalues --    2.64832   2.66682   2.68156   2.68295   2.69226
  Beta virt. eigenvalues --    2.70871   2.72243   2.75909   2.76571   2.77847
  Beta virt. eigenvalues --    2.79078   2.80631   2.81183   2.84396   2.85572
  Beta virt. eigenvalues --    2.86090   2.87865   2.88450   2.92116   2.93138
  Beta virt. eigenvalues --    2.96162   2.98070   3.00126   3.01660   3.01873
  Beta virt. eigenvalues --    3.02590   3.03376   3.03635   3.09077   3.10307
  Beta virt. eigenvalues --    3.14158   3.16478   3.17703   3.21580   3.23286
  Beta virt. eigenvalues --    3.35758   3.37684   3.40260   3.40452   3.48579
  Beta virt. eigenvalues --    3.50994   3.53481   3.53884   3.59986   3.60285
  Beta virt. eigenvalues --    3.64432   3.64721   3.66827   3.67817   3.69905
  Beta virt. eigenvalues --    3.70413   4.04126   4.09964   4.22361   4.44195
  Beta virt. eigenvalues --    4.48432   4.54233   4.59101   4.61191   4.65618
  Beta virt. eigenvalues --    4.66197   4.67098   4.68967   4.89515   4.92363
  Beta virt. eigenvalues --    4.92793   4.98135  40.73536
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.519605  -0.062112   0.378397   0.438143   0.420926  -0.030476
     2  C   -0.062112   6.830402  -0.042882  -0.035932  -0.107771  -0.695936
     3  H    0.378397  -0.042882   0.514535  -0.035486  -0.031451  -0.000785
     4  H    0.438143  -0.035932  -0.035486   0.510869  -0.030683  -0.027579
     5  H    0.420926  -0.107771  -0.031451  -0.030683   0.561724   0.052918
     6  C   -0.030476  -0.695936  -0.000785  -0.027579   0.052918   5.723819
     7  O    0.026515  -0.242320   0.000791  -0.002077   0.001468   0.435780
     8  O   -0.016766  -0.015805  -0.002215   0.000510   0.001502   0.275857
     9  H    0.010888   0.031550  -0.005097   0.007007   0.000399  -0.053109
    10  N   -0.034387  -0.314946   0.010987  -0.022045   0.027211   0.247600
    11  H   -0.031353   0.423172   0.004247  -0.004843  -0.013786  -0.088191
    12  H    0.010955  -0.073458   0.001437  -0.003031  -0.000080   0.018722
    13  H    0.003899  -0.106261   0.008079  -0.007931   0.000456   0.041004
    14  H    0.000359   0.007647  -0.000489   0.000914  -0.000041  -0.004249
    15  C    0.017488  -0.053014  -0.001476   0.001799   0.000234   0.040536
    16  H    0.000038  -0.001130  -0.000014   0.000022  -0.000003   0.000845
    17  H   -0.000169  -0.000145   0.000010  -0.000055   0.000007  -0.000094
    18  C   -0.000353  -0.013693   0.000122  -0.000243   0.000056   0.011180
    19  H   -0.001866   0.002065   0.000096   0.000054  -0.000051  -0.002562
    20  O    0.006530  -0.037861   0.000091  -0.000581   0.000178   0.008466
    21  C   -0.013232  -0.024872   0.001248  -0.002560   0.001200   0.019591
    22  N   -0.000117  -0.013949   0.001016  -0.002042   0.000710  -0.002329
    23  H    0.003360   0.007327   0.000215  -0.000184   0.000086  -0.004074
    24  O    0.001043   0.006131   0.000012   0.000001  -0.000024  -0.002739
    25  H    0.000279  -0.000052   0.000006  -0.000001   0.000007   0.000707
    26  H    0.000242   0.000224   0.000004   0.000032  -0.000022   0.000588
    27  Cu  -0.154735   0.503549  -0.000883   0.018664  -0.024818  -0.530435
    28  Cl  -0.006126   0.038058  -0.000289   0.000680  -0.001030  -0.052003
               7          8          9         10         11         12
     1  C    0.026515  -0.016766   0.010888  -0.034387  -0.031353   0.010955
     2  C   -0.242320  -0.015805   0.031550  -0.314946   0.423172  -0.073458
     3  H    0.000791  -0.002215  -0.005097   0.010987   0.004247   0.001437
     4  H   -0.002077   0.000510   0.007007  -0.022045  -0.004843  -0.003031
     5  H    0.001468   0.001502   0.000399   0.027211  -0.013786  -0.000080
     6  C    0.435780   0.275857  -0.053109   0.247600  -0.088191   0.018722
     7  O    8.115501  -0.051534   0.007703   0.078486  -0.004384   0.000746
     8  O   -0.051534   7.987342   0.214170  -0.003949   0.002125  -0.000834
     9  H    0.007703   0.214170   0.364670   0.002902  -0.006690   0.000196
    10  N    0.078486  -0.003949   0.002902   7.485982  -0.067742   0.322761
    11  H   -0.004384   0.002125  -0.006690  -0.067742   0.495337   0.009096
    12  H    0.000746  -0.000834   0.000196   0.322761   0.009096   0.324847
    13  H    0.008185  -0.001264  -0.001376   0.391749  -0.007493  -0.018005
    14  H   -0.000663  -0.000044   0.000071  -0.013280   0.000080  -0.000570
    15  C    0.006029  -0.000354   0.000616   0.044951  -0.005136   0.013437
    16  H    0.000105   0.000006   0.000009   0.001056  -0.000010   0.000220
    17  H   -0.000103  -0.000005  -0.000014   0.000145  -0.000053   0.000101
    18  C   -0.000645   0.000089   0.000030   0.036854  -0.001622   0.001166
    19  H   -0.001421   0.000009  -0.000005  -0.002719   0.000423  -0.001421
    20  O   -0.009679   0.000897   0.000012   0.016176  -0.001260   0.003245
    21  C   -0.006770   0.001672  -0.000004   0.046815  -0.007310  -0.009528
    22  N    0.028691  -0.000108  -0.000664   0.139821  -0.004714  -0.009080
    23  H    0.002023   0.000028  -0.000038   0.003021  -0.000046  -0.001268
    24  O    0.000695   0.000011   0.000009   0.001426  -0.000528   0.000366
    25  H    0.000266   0.000000   0.000007   0.001853  -0.000251  -0.000035
    26  H    0.000191   0.000029   0.000046   0.001274   0.000106   0.000097
    27  Cu   0.097156   0.001132  -0.014745  -0.822324   0.060396  -0.001685
    28  Cl  -0.016004   0.000225  -0.000167  -0.068682   0.004882   0.000800
              13         14         15         16         17         18
     1  C    0.003899   0.000359   0.017488   0.000038  -0.000169  -0.000353
     2  C   -0.106261   0.007647  -0.053014  -0.001130  -0.000145  -0.013693
     3  H    0.008079  -0.000489  -0.001476  -0.000014   0.000010   0.000122
     4  H   -0.007931   0.000914   0.001799   0.000022  -0.000055  -0.000243
     5  H    0.000456  -0.000041   0.000234  -0.000003   0.000007   0.000056
     6  C    0.041004  -0.004249   0.040536   0.000845  -0.000094   0.011180
     7  O    0.008185  -0.000663   0.006029   0.000105  -0.000103  -0.000645
     8  O   -0.001264  -0.000044  -0.000354   0.000006  -0.000005   0.000089
     9  H   -0.001376   0.000071   0.000616   0.000009  -0.000014   0.000030
    10  N    0.391749  -0.013280   0.044951   0.001056   0.000145   0.036854
    11  H   -0.007493   0.000080  -0.005136  -0.000010  -0.000053  -0.001622
    12  H   -0.018005  -0.000570   0.013437   0.000220   0.000101   0.001166
    13  H    0.343544  -0.009241  -0.010337  -0.000387   0.000647   0.004643
    14  H   -0.009241   0.506441   0.388871  -0.005679  -0.011869  -0.025489
    15  C   -0.010337   0.388871   6.520160  -0.058697  -0.086845   0.027474
    16  H   -0.000387  -0.005679  -0.058697   0.511615  -0.030855   0.467360
    17  H    0.000647  -0.011869  -0.086845  -0.030855   0.561905   0.404081
    18  C    0.004643  -0.025489   0.027474   0.467360   0.404081   5.560367
    19  H   -0.000052   0.008446  -0.071038  -0.003687  -0.001253   0.005930
    20  O    0.003329  -0.002238  -0.150312  -0.000007  -0.001815  -0.002324
    21  C    0.021690  -0.066731  -0.492648  -0.031997   0.046222  -0.140698
    22  N    0.011804  -0.037514  -0.042731  -0.017920   0.018444  -0.089787
    23  H    0.000979  -0.006556  -0.061951  -0.003252   0.000552  -0.013041
    24  O   -0.000453   0.003788  -0.047333   0.000224   0.001210   0.000550
    25  H    0.000381   0.005543  -0.045600  -0.033293  -0.031789   0.376593
    26  H    0.000105  -0.009008   0.035842   0.005904   0.002394   0.012870
    27  Cu  -0.081012   0.046345   0.109925   0.003452  -0.011076  -0.114855
    28  Cl  -0.004094   0.001003   0.021897   0.000701  -0.000141  -0.022573
              19         20         21         22         23         24
     1  C   -0.001866   0.006530  -0.013232  -0.000117   0.003360   0.001043
     2  C    0.002065  -0.037861  -0.024872  -0.013949   0.007327   0.006131
     3  H    0.000096   0.000091   0.001248   0.001016   0.000215   0.000012
     4  H    0.000054  -0.000581  -0.002560  -0.002042  -0.000184   0.000001
     5  H   -0.000051   0.000178   0.001200   0.000710   0.000086  -0.000024
     6  C   -0.002562   0.008466   0.019591  -0.002329  -0.004074  -0.002739
     7  O   -0.001421  -0.009679  -0.006770   0.028691   0.002023   0.000695
     8  O    0.000009   0.000897   0.001672  -0.000108   0.000028   0.000011
     9  H   -0.000005   0.000012  -0.000004  -0.000664  -0.000038   0.000009
    10  N   -0.002719   0.016176   0.046815   0.139821   0.003021   0.001426
    11  H    0.000423  -0.001260  -0.007310  -0.004714  -0.000046  -0.000528
    12  H   -0.001421   0.003245  -0.009528  -0.009080  -0.001268   0.000366
    13  H   -0.000052   0.003329   0.021690   0.011804   0.000979  -0.000453
    14  H    0.008446  -0.002238  -0.066731  -0.037514  -0.006556   0.003788
    15  C   -0.071038  -0.150312  -0.492648  -0.042731  -0.061951  -0.047333
    16  H   -0.003687  -0.000007  -0.031997  -0.017920  -0.003252   0.000224
    17  H   -0.001253  -0.001815   0.046222   0.018444   0.000552   0.001210
    18  C    0.005930  -0.002324  -0.140698  -0.089787  -0.013041   0.000550
    19  H    0.332342  -0.001244   0.023479   0.335028  -0.021303  -0.000713
    20  O   -0.001244   8.014917   0.466024   0.003357   0.001888  -0.058467
    21  C    0.023479   0.466024   5.582631   0.101697   0.019516   0.244101
    22  N    0.335028   0.003357   0.101697   7.153610   0.351106  -0.000237
    23  H   -0.021303   0.001888   0.019516   0.351106   0.337557   0.000140
    24  O   -0.000713  -0.058467   0.244101  -0.000237   0.000140   8.046649
    25  H    0.002771   0.002087   0.004231   0.006412   0.004948  -0.001668
    26  H   -0.000538   0.012794  -0.070538   0.005649   0.000139   0.213739
    27  Cu  -0.020380   0.158690  -0.251572  -0.327441  -0.014417  -0.014120
    28  Cl   0.028688  -0.033726   0.004436  -0.075010  -0.005729  -0.002033
              25         26         27         28
     1  C    0.000279   0.000242  -0.154735  -0.006126
     2  C   -0.000052   0.000224   0.503549   0.038058
     3  H    0.000006   0.000004  -0.000883  -0.000289
     4  H   -0.000001   0.000032   0.018664   0.000680
     5  H    0.000007  -0.000022  -0.024818  -0.001030
     6  C    0.000707   0.000588  -0.530435  -0.052003
     7  O    0.000266   0.000191   0.097156  -0.016004
     8  O    0.000000   0.000029   0.001132   0.000225
     9  H    0.000007   0.000046  -0.014745  -0.000167
    10  N    0.001853   0.001274  -0.822324  -0.068682
    11  H   -0.000251   0.000106   0.060396   0.004882
    12  H   -0.000035   0.000097  -0.001685   0.000800
    13  H    0.000381   0.000105  -0.081012  -0.004094
    14  H    0.005543  -0.009008   0.046345   0.001003
    15  C   -0.045600   0.035842   0.109925   0.021897
    16  H   -0.033293   0.005904   0.003452   0.000701
    17  H   -0.031789   0.002394  -0.011076  -0.000141
    18  C    0.376593   0.012870  -0.114855  -0.022573
    19  H    0.002771  -0.000538  -0.020380   0.028688
    20  O    0.002087   0.012794   0.158690  -0.033726
    21  C    0.004231  -0.070538  -0.251572   0.004436
    22  N    0.006412   0.005649  -0.327441  -0.075010
    23  H    0.004948   0.000139  -0.014417  -0.005729
    24  O   -0.001668   0.213739  -0.014120  -0.002033
    25  H    0.516951  -0.004370   0.002596  -0.004785
    26  H   -0.004370   0.374869  -0.008806   0.000249
    27  Cu   0.002596  -0.008806  30.117117   0.163473
    28  Cl  -0.004785   0.000249   0.163473  17.519568
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.006957   0.003442  -0.000401   0.000027   0.000236   0.002444
     2  C    0.003442  -0.026854  -0.000477   0.000022   0.001841   0.028002
     3  H   -0.000401  -0.000477  -0.000214  -0.000064   0.000221   0.000721
     4  H    0.000027   0.000022  -0.000064   0.000250   0.000016   0.000738
     5  H    0.000236   0.001841   0.000221   0.000016   0.000386  -0.002729
     6  C    0.002444   0.028002   0.000721   0.000738  -0.002729  -0.030316
     7  O   -0.001506  -0.004196  -0.000077  -0.000012   0.000057   0.002774
     8  O    0.000423   0.000303   0.000157  -0.000010   0.000083  -0.005228
     9  H   -0.000147  -0.001141  -0.000079  -0.000013  -0.000066   0.002538
    10  N   -0.002779   0.009630   0.000339  -0.000380  -0.000568  -0.009550
    11  H    0.000894  -0.002088  -0.000007  -0.000120   0.000448   0.001447
    12  H    0.000304  -0.000561  -0.000038   0.000044   0.000060   0.000842
    13  H   -0.000047  -0.000348  -0.000015   0.000057  -0.000075  -0.000237
    14  H    0.000071   0.000893   0.000018   0.000016  -0.000010  -0.000595
    15  C   -0.000714   0.005196   0.000059   0.000096  -0.000092  -0.004626
    16  H   -0.000004   0.000041   0.000001   0.000001  -0.000001  -0.000045
    17  H    0.000011  -0.000113  -0.000001   0.000000   0.000001   0.000077
    18  C   -0.000075  -0.000424  -0.000012  -0.000006   0.000002   0.000436
    19  H   -0.000020  -0.000121  -0.000006  -0.000005   0.000004   0.000267
    20  O   -0.000092  -0.000273  -0.000023   0.000005   0.000017   0.001946
    21  C    0.000041  -0.007218  -0.000096  -0.000058   0.000065   0.005820
    22  N    0.000050   0.000837   0.000053  -0.000063  -0.000005  -0.001923
    23  H   -0.000051  -0.000850  -0.000032  -0.000014   0.000012   0.000879
    24  O   -0.000016  -0.000146  -0.000001   0.000000   0.000001   0.000158
    25  H   -0.000012   0.000075   0.000000   0.000001  -0.000001  -0.000073
    26  H   -0.000017  -0.000013   0.000000   0.000000  -0.000001   0.000000
    27  Cu   0.004840  -0.008463   0.000028  -0.000286   0.000661   0.007681
    28  Cl   0.001013  -0.004042  -0.000011  -0.000046   0.000072   0.003369
               7          8          9         10         11         12
     1  C   -0.001506   0.000423  -0.000147  -0.002779   0.000894   0.000304
     2  C   -0.004196   0.000303  -0.001141   0.009630  -0.002088  -0.000561
     3  H   -0.000077   0.000157  -0.000079   0.000339  -0.000007  -0.000038
     4  H   -0.000012  -0.000010  -0.000013  -0.000380  -0.000120   0.000044
     5  H    0.000057   0.000083  -0.000066  -0.000568   0.000448   0.000060
     6  C    0.002774  -0.005228   0.002538  -0.009550   0.001447   0.000842
     7  O    0.085453   0.000212   0.000042  -0.019726   0.000508   0.000112
     8  O    0.000212   0.005263  -0.001153  -0.000962   0.000357   0.000004
     9  H    0.000042  -0.001153   0.001215   0.000328  -0.000279   0.000014
    10  N   -0.019726  -0.000962   0.000328   0.098553   0.001001  -0.000915
    11  H    0.000508   0.000357  -0.000279   0.001001  -0.000668  -0.000210
    12  H    0.000112   0.000004   0.000014  -0.000915  -0.000210  -0.001623
    13  H   -0.000150  -0.000001   0.000016  -0.001497   0.000193   0.000197
    14  H    0.000203   0.000005   0.000001  -0.000426  -0.000007  -0.000005
    15  C    0.002200   0.000098   0.000030  -0.006786   0.000385  -0.000255
    16  H    0.000000   0.000000   0.000000  -0.000072   0.000005   0.000006
    17  H   -0.000013   0.000000   0.000000   0.000108  -0.000011  -0.000001
    18  C   -0.000401  -0.000009   0.000003   0.000549   0.000026   0.000079
    19  H   -0.000109  -0.000006  -0.000001   0.000537  -0.000015   0.000004
    20  O   -0.002202  -0.000078   0.000027   0.005057  -0.000315  -0.000081
    21  C   -0.002425  -0.000125  -0.000007   0.004816  -0.000156   0.000255
    22  N    0.005129   0.000065  -0.000029  -0.027722   0.000577   0.000763
    23  H   -0.000383  -0.000010   0.000005   0.001994  -0.000062  -0.000094
    24  O   -0.000035  -0.000001   0.000000   0.000189  -0.000019  -0.000008
    25  H    0.000002   0.000000   0.000000  -0.000070   0.000008   0.000000
    26  H   -0.000001   0.000001   0.000000  -0.000090   0.000017   0.000002
    27  Cu  -0.022896   0.000192  -0.000274  -0.008252  -0.001395  -0.000714
    28  Cl  -0.008409  -0.000181  -0.000045   0.011543  -0.000539  -0.000266
              13         14         15         16         17         18
     1  C   -0.000047   0.000071  -0.000714  -0.000004   0.000011  -0.000075
     2  C   -0.000348   0.000893   0.005196   0.000041  -0.000113  -0.000424
     3  H   -0.000015   0.000018   0.000059   0.000001  -0.000001  -0.000012
     4  H    0.000057   0.000016   0.000096   0.000001   0.000000  -0.000006
     5  H   -0.000075  -0.000010  -0.000092  -0.000001   0.000001   0.000002
     6  C   -0.000237  -0.000595  -0.004626  -0.000045   0.000077   0.000436
     7  O   -0.000150   0.000203   0.002200   0.000000  -0.000013  -0.000401
     8  O   -0.000001   0.000005   0.000098   0.000000   0.000000  -0.000009
     9  H    0.000016   0.000001   0.000030   0.000000   0.000000   0.000003
    10  N   -0.001497  -0.000426  -0.006786  -0.000072   0.000108   0.000549
    11  H    0.000193  -0.000007   0.000385   0.000005  -0.000011   0.000026
    12  H    0.000197  -0.000005  -0.000255   0.000006  -0.000001   0.000079
    13  H   -0.002658   0.000139   0.000192  -0.000009  -0.000017  -0.000141
    14  H    0.000139  -0.000753  -0.002635  -0.000033   0.000381   0.000724
    15  C    0.000192  -0.002635  -0.021208  -0.000406   0.001266   0.002081
    16  H   -0.000009  -0.000033  -0.000406  -0.000163   0.000130   0.000070
    17  H   -0.000017   0.000381   0.001266   0.000130   0.000719   0.000286
    18  C   -0.000141   0.000724   0.002081   0.000070   0.000286   0.002031
    19  H    0.000051   0.000015   0.001397   0.000114  -0.000050  -0.000167
    20  O    0.000196  -0.000508  -0.007142   0.000038   0.000129   0.001264
    21  C   -0.000594   0.003529   0.029470   0.000531  -0.002536  -0.003023
    22  N   -0.000154   0.001127   0.007549  -0.000052  -0.000047  -0.004555
    23  H    0.000019   0.000356   0.000037   0.000090  -0.000088  -0.000135
    24  O    0.000023  -0.000079  -0.001280   0.000011   0.000034   0.000224
    25  H   -0.000004  -0.000092  -0.001377  -0.000052   0.000269   0.000020
    26  H   -0.000011   0.000057   0.000303  -0.000021  -0.000049  -0.000278
    27  Cu   0.001835  -0.001843  -0.009524  -0.000229   0.000427   0.002766
    28  Cl   0.000392  -0.000195  -0.000589   0.000104  -0.000064   0.000923
              19         20         21         22         23         24
     1  C   -0.000020  -0.000092   0.000041   0.000050  -0.000051  -0.000016
     2  C   -0.000121  -0.000273  -0.007218   0.000837  -0.000850  -0.000146
     3  H   -0.000006  -0.000023  -0.000096   0.000053  -0.000032  -0.000001
     4  H   -0.000005   0.000005  -0.000058  -0.000063  -0.000014   0.000000
     5  H    0.000004   0.000017   0.000065  -0.000005   0.000012   0.000001
     6  C    0.000267   0.001946   0.005820  -0.001923   0.000879   0.000158
     7  O   -0.000109  -0.002202  -0.002425   0.005129  -0.000383  -0.000035
     8  O   -0.000006  -0.000078  -0.000125   0.000065  -0.000010  -0.000001
     9  H   -0.000001   0.000027  -0.000007  -0.000029   0.000005   0.000000
    10  N    0.000537   0.005057   0.004816  -0.027722   0.001994   0.000189
    11  H   -0.000015  -0.000315  -0.000156   0.000577  -0.000062  -0.000019
    12  H    0.000004  -0.000081   0.000255   0.000763  -0.000094  -0.000008
    13  H    0.000051   0.000196  -0.000594  -0.000154   0.000019   0.000023
    14  H    0.000015  -0.000508   0.003529   0.001127   0.000356  -0.000079
    15  C    0.001397  -0.007142   0.029470   0.007549   0.000037  -0.001280
    16  H    0.000114   0.000038   0.000531  -0.000052   0.000090   0.000011
    17  H   -0.000050   0.000129  -0.002536  -0.000047  -0.000088   0.000034
    18  C   -0.000167   0.001264  -0.003023  -0.004555  -0.000135   0.000224
    19  H   -0.002821  -0.000002  -0.000723  -0.004484   0.000243  -0.000011
    20  O   -0.000002  -0.001171   0.008199  -0.003190   0.000213   0.000121
    21  C   -0.000723   0.008199  -0.034972  -0.011329  -0.001200   0.001564
    22  N   -0.004484  -0.003190  -0.011329   0.152881  -0.003630   0.000345
    23  H    0.000243   0.000213  -0.001200  -0.003630  -0.002743   0.000003
    24  O   -0.000011   0.000121   0.001564   0.000345   0.000003  -0.000778
    25  H    0.000078  -0.000062   0.001213   0.000389   0.000072  -0.000020
    26  H    0.000005   0.000040  -0.000035  -0.000019  -0.000016   0.000032
    27  Cu   0.002256  -0.005214   0.009483  -0.017945   0.001655  -0.000464
    28  Cl   0.000459   0.002149  -0.000417  -0.015074   0.000524   0.000119
              25         26         27         28
     1  C   -0.000012  -0.000017   0.004840   0.001013
     2  C    0.000075  -0.000013  -0.008463  -0.004042
     3  H    0.000000   0.000000   0.000028  -0.000011
     4  H    0.000001   0.000000  -0.000286  -0.000046
     5  H   -0.000001  -0.000001   0.000661   0.000072
     6  C   -0.000073   0.000000   0.007681   0.003369
     7  O    0.000002  -0.000001  -0.022896  -0.008409
     8  O    0.000000   0.000001   0.000192  -0.000181
     9  H    0.000000   0.000000  -0.000274  -0.000045
    10  N   -0.000070  -0.000090  -0.008252   0.011543
    11  H    0.000008   0.000017  -0.001395  -0.000539
    12  H    0.000000   0.000002  -0.000714  -0.000266
    13  H   -0.000004  -0.000011   0.001835   0.000392
    14  H   -0.000092   0.000057  -0.001843  -0.000195
    15  C   -0.001377   0.000303  -0.009524  -0.000589
    16  H   -0.000052  -0.000021  -0.000229   0.000104
    17  H    0.000269  -0.000049   0.000427  -0.000064
    18  C    0.000020  -0.000278   0.002766   0.000923
    19  H    0.000078   0.000005   0.002256   0.000459
    20  O   -0.000062   0.000040  -0.005214   0.002149
    21  C    0.001213  -0.000035   0.009483  -0.000417
    22  N    0.000389  -0.000019  -0.017945  -0.015074
    23  H    0.000072  -0.000016   0.001655   0.000524
    24  O   -0.000020   0.000032  -0.000464   0.000119
    25  H   -0.000244  -0.000025  -0.000181   0.000235
    26  H   -0.000025  -0.000053   0.000041   0.000021
    27  Cu  -0.000181   0.000041   0.815561   0.005981
    28  Cl   0.000235   0.000021   0.005981   0.073435
 Mulliken charges and spin densities:
               1          2
     1  C   -0.486975   0.000959
     2  C   -0.007984  -0.007048
     3  H    0.199772   0.000042
     4  H    0.196577   0.000195
     5  H    0.140678   0.000637
     6  C    0.616950   0.004818
     7  O   -0.474732   0.034151
     8  O   -0.392728  -0.000605
     9  H    0.441623   0.000984
    10  N   -0.510997   0.054847
    11  H    0.245551  -0.000026
    12  H    0.410803  -0.002086
    13  H    0.407413  -0.002648
    14  H    0.224152   0.000353
    15  C   -0.101788  -0.006273
    16  H    0.195374   0.000055
    17  H    0.140562   0.000848
    18  C   -0.484044   0.002258
    19  H    0.390922  -0.003109
    20  O   -0.399168  -0.000952
    21  C    0.533907   0.000071
    22  N   -0.533703   0.079546
    23  H    0.398974  -0.003207
    24  O   -0.391778  -0.000032
    25  H    0.196204   0.000150
    26  H    0.425895  -0.000110
    27  Cu   0.110809   0.775726
    28  Cl  -0.492269   0.070458
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.050051   0.001832
     2  C    0.237567  -0.007074
     6  C    0.616950   0.004818
     7  O   -0.474732   0.034151
     8  O    0.048895   0.000379
    10  N    0.307219   0.050112
    15  C    0.122364  -0.005920
    18  C    0.048097   0.003311
    20  O   -0.399168  -0.000952
    21  C    0.533907   0.000071
    22  N    0.256193   0.073230
    24  O    0.034117  -0.000142
    27  Cu   0.110809   0.775726
    28  Cl  -0.492269   0.070458
 APT charges:
               1
     1  C    0.011012
     2  C    0.269917
     3  H    0.015155
     4  H    0.028526
     5  H   -0.000632
     6  C    1.606844
     7  O   -1.182757
     8  O   -0.979960
     9  H    0.458852
    10  N   -0.712435
    11  H    0.037401
    12  H    0.248163
    13  H    0.245459
    14  H    0.021507
    15  C    0.275485
    16  H    0.024653
    17  H   -0.004163
    18  C    0.015802
    19  H    0.266140
    20  O   -1.159916
    21  C    1.551161
    22  N   -0.697130
    23  H    0.241051
    24  O   -0.972305
    25  H    0.012843
    26  H    0.445509
    27  Cu   1.851701
    28  Cl  -0.917887
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.054061
     2  C    0.307319
     6  C    1.606844
     7  O   -1.182757
     8  O   -0.521108
    10  N   -0.218812
    15  C    0.296992
    18  C    0.049135
    20  O   -1.159916
    21  C    1.551161
    22  N   -0.189938
    24  O   -0.526795
    27  Cu   1.851701
    28  Cl  -0.917887
 Electronic spatial extent (au):  <R**2>=           4007.9342
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.4133    Y=            -15.7642    Z=             10.3917  Tot=             18.8856
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -29.7031   YY=           -103.2307   ZZ=            -89.4021
   XY=              2.7856   XZ=              2.2793   YZ=             -0.2124
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             44.4089   YY=            -29.1187   ZZ=            -15.2901
   XY=              2.7856   XZ=              2.2793   YZ=             -0.2124
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -14.5351  YYY=            -97.7097  ZZZ=             47.5386  XYY=             -1.8868
  XXY=            -99.5509  XXZ=             17.3379  XZZ=             -5.6240  YZZ=             -4.5516
  YYZ=             13.4248  XYZ=             -3.6493
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2172.9275 YYYY=          -1421.1428 ZZZZ=           -569.2360 XXXY=             20.6995
 XXXZ=             33.9892 YYYX=            -77.0414 YYYZ=             12.9193 ZZZX=             21.5311
 ZZZY=             -6.7239 XXYY=           -573.6225 XXZZ=           -576.1281 YYZZ=           -313.4550
 XXYZ=             54.8674 YYXZ=             -7.7366 ZZXY=             23.0286
 N-N= 1.563546645336D+03 E-N=-9.634112676775D+03  KE= 2.739145935122D+03
  Exact polarizability: 170.158   3.773 158.754   5.879  -3.913 137.065
 Approx polarizability: 142.618   1.523 140.326   4.827  -2.697 125.188
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00086       0.96441       0.34413       0.32169
     2  C(13)             -0.00182      -2.04640      -0.73021      -0.68260
     3  H(1)              -0.00002      -0.10821      -0.03861      -0.03609
     4  H(1)               0.00018       0.79205       0.28262       0.26420
     5  H(1)               0.00040       1.78028       0.63525       0.59384
     6  C(13)             -0.00203      -2.27666      -0.81237      -0.75941
     7  O(17)              0.07091     -42.98298     -15.33740     -14.33758
     8  O(17)              0.00547      -3.31787      -1.18390      -1.10672
     9  H(1)               0.00047       2.09657       0.74811       0.69934
    10  N(14)              0.06082      19.65171       7.01222       6.55510
    11  H(1)              -0.00007      -0.29347      -0.10472      -0.09789
    12  H(1)              -0.00088      -3.95316      -1.41059      -1.31863
    13  H(1)              -0.00126      -5.61430      -2.00332      -1.87273
    14  H(1)               0.00004       0.18338       0.06543       0.06117
    15  C(13)             -0.00165      -1.85786      -0.66293      -0.61971
    16  H(1)               0.00006       0.26866       0.09586       0.08961
    17  H(1)               0.00048       2.12431       0.75801       0.70859
    18  C(13)              0.00237       2.66154       0.94970       0.88779
    19  H(1)              -0.00164      -7.34801      -2.62195      -2.45103
    20  O(17)             -0.00120       0.72921       0.26020       0.24324
    21  C(13)              0.00092       1.03845       0.37055       0.34639
    22  N(14)              0.08251      26.65850       9.51242       8.89232
    23  H(1)              -0.00135      -6.03699      -2.15415      -2.01372
    24  O(17)             -0.00028       0.16914       0.06035       0.05642
    25  H(1)              -0.00005      -0.20382      -0.07273      -0.06799
    26  H(1)               0.00001       0.03964       0.01414       0.01322
    27  Cu(63)            -0.02163     -25.65127      -9.15301      -8.55634
    28  Cl(35)             0.03836      16.81878       6.00136       5.61014
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003960     -0.001338     -0.002622
     2   Atom        0.005166     -0.000343     -0.004823
     3   Atom        0.002546     -0.001337     -0.001209
     4   Atom        0.000620      0.000330     -0.000949
     5   Atom        0.001344     -0.000280     -0.001064
     6   Atom        0.007070     -0.000620     -0.006450
     7   Atom        0.079275     -0.094026      0.014752
     8   Atom        0.007467     -0.003333     -0.004134
     9   Atom        0.001982     -0.000935     -0.001048
    10   Atom        0.009184      0.009108     -0.018292
    11   Atom       -0.000486      0.003315     -0.002829
    12   Atom       -0.002977     -0.005093      0.008070
    13   Atom       -0.005834      0.011776     -0.005942
    14   Atom        0.000623      0.002944     -0.003567
    15   Atom        0.005422      0.000159     -0.005581
    16   Atom        0.002707     -0.001580     -0.001128
    17   Atom        0.001560     -0.000255     -0.001305
    18   Atom        0.006385     -0.003178     -0.003207
    19   Atom        0.014672     -0.002519     -0.012152
    20   Atom       -0.002528     -0.000786      0.003315
    21   Atom        0.000994     -0.000612     -0.000382
    22   Atom        0.124769     -0.081043     -0.043726
    23   Atom       -0.000168     -0.013148      0.013316
    24   Atom        0.000397      0.000087     -0.000484
    25   Atom        0.003465     -0.001704     -0.001761
    26   Atom        0.000590      0.000222     -0.000812
    27   Atom        1.752657     -0.082309     -1.670348
    28   Atom       -0.184671      0.374358     -0.189687
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002669     -0.000953     -0.000816
     2   Atom        0.006810      0.002165     -0.001566
     3   Atom        0.001199     -0.001637     -0.000471
     4   Atom        0.002108     -0.001108     -0.001264
     5   Atom        0.001610     -0.000039     -0.000023
     6   Atom        0.009622      0.006489     -0.006272
     7   Atom       -0.012813      0.128179      0.001654
     8   Atom        0.006032      0.006015     -0.001119
     9   Atom        0.001339      0.001261      0.000261
    10   Atom        0.077277     -0.063096     -0.064221
    11   Atom        0.005002      0.001308      0.001760
    12   Atom        0.004772     -0.013047     -0.002572
    13   Atom        0.000540     -0.001438     -0.012282
    14   Atom       -0.004834      0.001442     -0.001519
    15   Atom       -0.009093     -0.000841      0.001612
    16   Atom       -0.001071      0.001580     -0.000199
    17   Atom       -0.001448     -0.000130      0.000137
    18   Atom       -0.002026     -0.000812      0.000047
    19   Atom        0.010887      0.008108     -0.000774
    20   Atom       -0.009848     -0.010461      0.012610
    21   Atom       -0.006284     -0.003161      0.004477
    22   Atom       -0.027735      0.094487     -0.014065
    23   Atom       -0.002828      0.010219     -0.004760
    24   Atom       -0.002271     -0.001229      0.001567
    25   Atom       -0.000398     -0.000760     -0.000160
    26   Atom       -0.001649     -0.000863      0.000858
    27   Atom        0.664526      2.188455     -2.181715
    28   Atom        0.067317     -0.005371     -0.041390
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0030    -0.409    -0.146    -0.136 -0.0941  0.5446  0.8334
     1 C(13)  Bbb    -0.0022    -0.296    -0.106    -0.099 -0.4043  0.7441 -0.5319
              Bcc     0.0053     0.705     0.252     0.235  0.9098  0.3870 -0.1502
 
              Baa    -0.0074    -0.995    -0.355    -0.332 -0.4287  0.5685  0.7022
     2 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108  0.3486 -0.6130  0.7090
              Bcc     0.0098     1.317     0.470     0.439  0.8335  0.5487  0.0646
 
              Baa    -0.0018    -0.974    -0.348    -0.325  0.3171  0.1271  0.9398
     3 H(1)   Bbb    -0.0017    -0.895    -0.319    -0.298 -0.2849  0.9580 -0.0334
              Bcc     0.0035     1.869     0.667     0.623  0.9046  0.2572 -0.3400
 
              Baa    -0.0018    -0.951    -0.340    -0.317 -0.3236  0.7022  0.6342
     4 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262  0.6677 -0.3054  0.6789
              Bcc     0.0033     1.736     0.620     0.579  0.6704  0.6431 -0.3701
 
              Baa    -0.0013    -0.678    -0.242    -0.226 -0.5243  0.8516 -0.0019
     5 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.189  0.0103  0.0086  0.9999
              Bcc     0.0023     1.246     0.445     0.416  0.8515  0.5242 -0.0133
 
              Baa    -0.0157    -2.105    -0.751    -0.702 -0.4389  0.5695  0.6950
     6 C(13)  Bbb     0.0019     0.254     0.091     0.085  0.2963 -0.6384  0.7104
              Bcc     0.0138     1.851     0.661     0.617  0.8483  0.5177  0.1115
 
              Baa    -0.1000     7.236     2.582     2.414  0.3452  0.8501 -0.3978
     7 O(17)  Bbb    -0.0795     5.752     2.052     1.919 -0.5083  0.5256  0.6821
              Bcc     0.1795   -12.988    -4.634    -4.332  0.7890 -0.0332  0.6135
 
              Baa    -0.0092     0.667     0.238     0.223 -0.4539  0.5914  0.6665
     8 O(17)  Bbb    -0.0026     0.188     0.067     0.063 -0.0361  0.7352 -0.6769
              Bcc     0.0118    -0.855    -0.305    -0.285  0.8903  0.3313  0.3124
 
              Baa    -0.0017    -0.886    -0.316    -0.296 -0.4489  0.5855  0.6750
     9 H(1)   Bbb    -0.0013    -0.668    -0.238    -0.223 -0.0444  0.7399 -0.6713
              Bcc     0.0029     1.554     0.554     0.518  0.8925  0.3313  0.3061
 
              Baa    -0.0703    -2.712    -0.968    -0.905  0.1163  0.5536  0.8246
    10 N(14)  Bbb    -0.0679    -2.619    -0.934    -0.874  0.7825 -0.5624  0.2672
              Bcc     0.1382     5.331     1.902     1.778  0.6117  0.6142 -0.4986
 
              Baa    -0.0039    -2.105    -0.751    -0.702  0.8308 -0.5446 -0.1145
    11 H(1)   Bbb    -0.0033    -1.759    -0.628    -0.587 -0.0238 -0.2403  0.9704
              Bcc     0.0072     3.864     1.379     1.289  0.5560  0.8035  0.2126
 
              Baa    -0.0126    -6.720    -2.398    -2.241  0.8098 -0.3550  0.4671
    12 H(1)   Bbb    -0.0051    -2.738    -0.977    -0.913  0.1893  0.9117  0.3647
              Bcc     0.0177     9.457     3.375     3.155 -0.5553 -0.2069  0.8055
 
              Baa    -0.0124    -6.611    -2.359    -2.205  0.1568  0.4447  0.8819
    13 H(1)   Bbb    -0.0057    -3.054    -1.090    -1.019  0.9865 -0.1134 -0.1182
              Bcc     0.0181     9.665     3.449     3.224  0.0475  0.8885 -0.4564
 
              Baa    -0.0040    -2.142    -0.764    -0.715 -0.2892  0.0080  0.9572
    14 H(1)   Bbb    -0.0031    -1.678    -0.599    -0.560  0.7373  0.6396  0.2174
              Bcc     0.0072     3.820     1.363     1.274 -0.6105  0.7687 -0.1909
 
              Baa    -0.0071    -0.955    -0.341    -0.318  0.4904  0.7213 -0.4891
    15 C(13)  Bbb    -0.0053    -0.710    -0.253    -0.237  0.3597  0.3436  0.8675
              Bcc     0.0124     1.665     0.594     0.555  0.7938 -0.6013 -0.0910
 
              Baa    -0.0019    -1.030    -0.368    -0.344  0.3523  0.7934 -0.4964
    16 H(1)   Bbb    -0.0016    -0.839    -0.299    -0.280 -0.1542  0.5723  0.8054
              Bcc     0.0035     1.869     0.667     0.623  0.9231 -0.2072  0.3239
 
              Baa    -0.0013    -0.707    -0.252    -0.236 -0.0588 -0.2047  0.9771
    17 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186  0.4832  0.8506  0.2073
              Bcc     0.0024     1.264     0.451     0.422  0.8735 -0.4843 -0.0489
 
              Baa    -0.0036    -0.487    -0.174    -0.162  0.2126  0.9276  0.3071
    18 C(13)  Bbb    -0.0032    -0.434    -0.155    -0.145  0.0133 -0.3170  0.9483
              Bcc     0.0069     0.921     0.329     0.307  0.9771 -0.1975 -0.0797
 
              Baa    -0.0158    -8.408    -3.000    -2.804 -0.3543  0.3423  0.8702
    19 H(1)   Bbb    -0.0057    -3.019    -1.077    -1.007 -0.2770  0.8504 -0.4473
              Bcc     0.0214    11.427     4.077     3.812  0.8931  0.3996  0.2065
 
              Baa    -0.0119     0.860     0.307     0.287  0.4425  0.8158 -0.3724
    20 O(17)  Bbb    -0.0104     0.756     0.270     0.252  0.7444 -0.1025  0.6599
              Bcc     0.0223    -1.616    -0.577    -0.539 -0.5002  0.5691  0.6526
 
              Baa    -0.0065    -0.879    -0.314    -0.293  0.5327  0.7909 -0.3012
    21 C(13)  Bbb    -0.0029    -0.389    -0.139    -0.130  0.5631 -0.0655  0.8238
              Bcc     0.0094     1.268     0.452     0.423  0.6318 -0.6084 -0.4803
 
              Baa    -0.0871    -3.358    -1.198    -1.120 -0.2773  0.5548  0.7844
    22 N(14)  Bbb    -0.0839    -3.235    -1.154    -1.079  0.3215  0.8230 -0.4684
              Bcc     0.1709     6.593     2.352     2.199  0.9054 -0.1223  0.4065
 
              Baa    -0.0141    -7.515    -2.681    -2.507  0.1027  0.9858  0.1330
    23 H(1)   Bbb    -0.0057    -3.021    -1.078    -1.008  0.8773 -0.0268 -0.4791
              Bcc     0.0197    10.536     3.760     3.514  0.4688 -0.1658  0.8676
 
              Baa    -0.0021     0.155     0.055     0.052  0.5289  0.7770 -0.3413
    24 O(17)  Bbb    -0.0013     0.098     0.035     0.033  0.5602 -0.0175  0.8282
              Bcc     0.0035    -0.253    -0.090    -0.084  0.6375 -0.6292 -0.4445
 
              Baa    -0.0020    -1.080    -0.385    -0.360  0.1526  0.5864  0.7955
    25 H(1)   Bbb    -0.0016    -0.840    -0.300    -0.280 -0.0252  0.8070 -0.5900
              Bcc     0.0036     1.920     0.685     0.641  0.9880 -0.0699 -0.1379
 
              Baa    -0.0013    -0.702    -0.250    -0.234  0.2842  0.6814 -0.6744
    26 H(1)   Bbb    -0.0012    -0.638    -0.228    -0.213  0.6593  0.3718  0.6535
              Bcc     0.0025     1.339     0.478     0.447  0.6961 -0.6304 -0.3436
 
              Baa    -4.0287  -570.387  -203.528  -190.261 -0.3566  0.4973  0.7909
    27 Cu(63) Bbb     1.1469   162.382    57.942    54.165  0.3800  0.8506 -0.3635
              Bcc     2.8818   408.006   145.587   136.096  0.8535 -0.1710  0.4923
 
              Baa    -0.1931   -10.109    -3.607    -3.372  0.6875 -0.0286  0.7257
    28 Cl(35) Bbb    -0.1922   -10.061    -3.590    -3.356  0.7166 -0.1351 -0.6842
              Bcc     0.3854    20.170     7.197     6.728  0.1176  0.9904 -0.0724
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 27 01:09:14 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.62606842D-01-6.20211037D+00 4.08840112D+00
 Polarizability= 1.70157816D+02 3.77286792D+00 1.58753698D+02
                 5.87911454D+00-3.91313846D+00 1.37065295D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -24.5332  -11.7441   -0.0057   -0.0044    0.0067   12.8640
 Low frequencies ---   26.4286   37.8246   46.5514
 Diagonal vibrational polarizability:
      228.5281827     194.9571401     291.2752139
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     13.6059                36.6672                45.4190
 Red. masses --      3.7830                 5.9475                 4.9114
 Frc consts  --      0.0004                 0.0047                 0.0060
 IR Inten    --      1.3023                 8.0774                 0.9038
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.05  -0.07    -0.14   0.10   0.04     0.11  -0.18  -0.04
     2   6     0.00  -0.02  -0.08    -0.12   0.04   0.04     0.04  -0.05  -0.08
     3   1     0.04  -0.07  -0.01    -0.10   0.12   0.04     0.14  -0.25   0.10
     4   1     0.01  -0.10  -0.13    -0.17   0.09   0.04     0.18  -0.27  -0.16
     5   1    -0.02   0.01  -0.08    -0.16   0.13   0.04     0.07  -0.11  -0.03
     6   6    -0.02   0.05   0.00    -0.07   0.05   0.03    -0.06   0.06   0.07
     7   8    -0.01   0.05   0.04     0.00  -0.03  -0.01    -0.09   0.09   0.10
     8   8    -0.04   0.11   0.03    -0.09   0.12   0.06    -0.13   0.13   0.17
     9   1    -0.03   0.10  -0.01    -0.15   0.18   0.10    -0.08   0.08   0.11
    10   7     0.02  -0.09  -0.08    -0.10  -0.01   0.03     0.09  -0.11  -0.11
    11   1    -0.03   0.01  -0.14    -0.17   0.03   0.04     0.03   0.03  -0.20
    12   1     0.05  -0.16  -0.04    -0.07   0.02   0.02     0.13  -0.21  -0.05
    13   1     0.03  -0.11  -0.17    -0.14  -0.03   0.04     0.13  -0.12  -0.23
    14   1     0.23   0.06   0.08     0.15  -0.03  -0.06    -0.15   0.00   0.04
    15   6     0.06   0.06   0.01     0.07   0.03   0.00    -0.05  -0.02   0.06
    16   1     0.14   0.27  -0.20     0.01   0.15   0.05    -0.12  -0.11   0.20
    17   1     0.11   0.34  -0.27     0.14   0.26  -0.02    -0.07  -0.18   0.26
    18   6     0.04   0.25  -0.17     0.04   0.18   0.03    -0.04  -0.12   0.18
    19   1    -0.05   0.03   0.09    -0.10  -0.03   0.18     0.01   0.01  -0.05
    20   8     0.00  -0.07   0.03     0.03  -0.04   0.02     0.04   0.02  -0.01
    21   6    -0.02  -0.06   0.06     0.10   0.07  -0.02     0.02   0.01   0.02
    22   7    -0.01   0.00   0.03    -0.05  -0.08   0.07    -0.02   0.03  -0.01
    23   1    -0.04  -0.04   0.02    -0.09  -0.19   0.06    -0.03   0.09   0.00
    24   8    -0.06  -0.17   0.14     0.21   0.21  -0.09     0.06   0.03   0.03
    25   1    -0.16   0.30  -0.20    -0.04   0.25   0.09     0.08  -0.16   0.18
    26   1    -0.09  -0.17   0.18     0.26   0.28  -0.13     0.04   0.02   0.05
    27  29     0.00  -0.01   0.00    -0.02  -0.09   0.00    -0.01   0.03  -0.02
    28  17     0.02  -0.01   0.02     0.08  -0.12  -0.08     0.03  -0.01  -0.13
                      4                      5                      6
                      A                      A                      A
 Frequencies --     56.9059                95.0591               114.1210
 Red. masses --      9.4695                 6.0816                 9.0413
 Frc consts  --      0.0181                 0.0324                 0.0694
 IR Inten    --      0.6436                32.8226                 3.3745
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.13  -0.11     0.02   0.01   0.09    -0.14   0.06  -0.10
     2   6     0.07  -0.05  -0.03    -0.01  -0.02   0.04    -0.06  -0.01  -0.02
     3   1    -0.05  -0.16  -0.13     0.03   0.03   0.07    -0.10   0.08  -0.09
     4   1     0.04  -0.12  -0.10     0.04   0.04   0.11    -0.24   0.02  -0.11
     5   1     0.10  -0.18  -0.16     0.00  -0.01   0.13    -0.14   0.15  -0.16
     6   6     0.04  -0.04  -0.02    -0.02  -0.05   0.00     0.05   0.05   0.01
     7   8    -0.07   0.09   0.14    -0.02  -0.06  -0.04     0.09   0.02   0.12
     8   8     0.14  -0.17  -0.16    -0.04  -0.08   0.03     0.10   0.14  -0.07
     9   1     0.22  -0.26  -0.27    -0.03  -0.07   0.07     0.05   0.16  -0.16
    10   7    -0.02   0.02   0.05     0.01   0.01  -0.01    -0.06  -0.12   0.04
    11   1     0.16  -0.02  -0.02    -0.02  -0.04   0.06    -0.10  -0.01  -0.04
    12   1    -0.10  -0.02   0.04     0.04   0.02   0.00    -0.07  -0.14   0.05
    13   1     0.02   0.06   0.07     0.03   0.02  -0.01    -0.13  -0.17   0.03
    14   1     0.02  -0.04  -0.05    -0.01  -0.07  -0.07     0.01   0.06  -0.01
    15   6    -0.05   0.00  -0.01    -0.05  -0.01   0.00     0.07   0.03  -0.03
    16   1     0.02   0.01  -0.12    -0.04  -0.17   0.06     0.13  -0.11  -0.06
    17   1    -0.04   0.08  -0.19    -0.01   0.18  -0.23     0.01  -0.15  -0.05
    18   6    -0.05   0.05  -0.11    -0.06   0.06   0.02     0.09  -0.10  -0.05
    19   1    -0.03  -0.05   0.19    -0.09  -0.07   0.22     0.11   0.08  -0.20
    20   8    -0.18   0.01   0.09     0.22   0.38  -0.17     0.13   0.21  -0.05
    21   6    -0.13   0.05   0.00     0.02   0.10  -0.04     0.05   0.06  -0.02
    22   7    -0.04  -0.05   0.11    -0.09  -0.09   0.09     0.14   0.09  -0.04
    23   1    -0.03  -0.15   0.10    -0.15  -0.20   0.07     0.29   0.18  -0.02
    24   8    -0.13   0.13  -0.09    -0.11  -0.10   0.07    -0.07  -0.06   0.01
    25   1    -0.12   0.09  -0.09    -0.14   0.22   0.20     0.16  -0.13  -0.06
    26   1    -0.07   0.16  -0.17    -0.30  -0.34   0.20    -0.14  -0.17   0.04
    27  29    -0.04   0.06   0.14    -0.02  -0.01  -0.02     0.02  -0.06   0.16
    28  17     0.22  -0.07  -0.18     0.10  -0.04   0.00    -0.21  -0.05  -0.19
                      7                      8                      9
                      A                      A                      A
 Frequencies --    121.9881               143.0032               161.0106
 Red. masses --      3.0854                 5.6699                 4.1956
 Frc consts  --      0.0271                 0.0683                 0.0641
 IR Inten    --      4.4189                 9.8825                 5.5027
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.20   0.14    -0.09  -0.07  -0.04    -0.07   0.01   0.00
     2   6    -0.03  -0.02  -0.01    -0.06   0.01   0.04    -0.05  -0.07  -0.02
     3   1     0.18   0.29   0.13    -0.18  -0.10  -0.06    -0.02   0.03  -0.01
     4   1    -0.03   0.21   0.16    -0.08  -0.06  -0.02    -0.11   0.00   0.00
     5   1    -0.13   0.28   0.25    -0.02  -0.12  -0.09    -0.09   0.04   0.00
     6   6    -0.01  -0.01   0.00    -0.09   0.02   0.05    -0.01  -0.07  -0.03
     7   8    -0.07   0.07   0.10    -0.18   0.13   0.19     0.07  -0.15  -0.11
     8   8     0.06  -0.08  -0.10     0.00  -0.09  -0.08    -0.05   0.02   0.04
     9   1     0.09  -0.13  -0.18     0.06  -0.17  -0.17    -0.11   0.08   0.09
    10   7     0.11  -0.17  -0.13    -0.12   0.08   0.08    -0.02  -0.12  -0.04
    11   1    -0.22  -0.09  -0.02     0.02   0.04   0.04    -0.11  -0.09  -0.02
    12   1     0.25  -0.31  -0.01    -0.17   0.19   0.01     0.02  -0.17   0.00
    13   1     0.15  -0.22  -0.36    -0.16   0.10   0.22    -0.02  -0.15  -0.10
    14   1    -0.01   0.00   0.01     0.00   0.09  -0.01    -0.10   0.19   0.07
    15   6    -0.01   0.00   0.00     0.06   0.04  -0.06    -0.01   0.13   0.01
    16   1    -0.03   0.02   0.03     0.01   0.12   0.00     0.01   0.19  -0.05
    17   1     0.00   0.00   0.05     0.05  -0.07   0.16    -0.09  -0.19   0.24
    18   6    -0.01   0.00   0.02     0.07   0.00   0.01     0.02  -0.03  -0.01
    19   1    -0.01   0.00  -0.01     0.00   0.10  -0.38     0.02   0.21  -0.32
    20   8     0.00  -0.02  -0.01     0.14  -0.03  -0.12    -0.06   0.06   0.04
    21   6     0.01   0.00   0.00     0.11  -0.03  -0.05    -0.05   0.07   0.03
    22   7    -0.01   0.00  -0.01     0.06   0.10  -0.18     0.07   0.22  -0.09
    23   1    -0.02   0.01  -0.01     0.17   0.26  -0.16     0.21   0.39  -0.06
    24   8     0.03   0.02   0.00     0.13  -0.11   0.04    -0.08   0.05   0.03
    25   1     0.00  -0.01   0.02     0.14  -0.10  -0.07     0.15  -0.22  -0.20
    26   1     0.04   0.03   0.00     0.09  -0.10   0.11    -0.05   0.08   0.01
    27  29    -0.02   0.01   0.00    -0.06   0.00  -0.01    -0.02  -0.02   0.01
    28  17     0.00   0.00   0.01     0.09  -0.01   0.07     0.14  -0.02   0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    182.2102               196.6624               217.2193
 Red. masses --     10.7909                 7.1122                 1.2921
 Frc consts  --      0.2111                 0.1621                 0.0359
 IR Inten    --     31.0591                31.0868                 3.7549
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.05   0.03     0.00   0.00  -0.01     0.03   0.00   0.01
     2   6     0.00   0.03  -0.08     0.05  -0.04   0.06     0.02   0.02   0.00
     3   1     0.07   0.08  -0.02     0.04   0.00   0.02     0.04  -0.01   0.03
     4   1     0.16   0.12   0.08    -0.08  -0.06  -0.05     0.04  -0.01  -0.01
     5   1     0.05  -0.04   0.12    -0.01   0.09  -0.06     0.03   0.01   0.01
     6   6    -0.08  -0.03  -0.13     0.14  -0.02   0.05     0.02   0.02   0.00
     7   8    -0.04  -0.10  -0.31     0.22  -0.09   0.01     0.01   0.02   0.00
     8   8    -0.20  -0.04   0.03     0.15   0.11   0.06     0.02   0.01   0.00
     9   1    -0.19  -0.01   0.18     0.06   0.18   0.06     0.02   0.01   0.00
    10   7     0.02   0.08  -0.13     0.03  -0.09   0.10     0.02   0.02   0.01
    11   1    -0.02   0.01  -0.06     0.04  -0.04   0.05     0.03   0.02   0.00
    12   1     0.03  -0.10  -0.04     0.03  -0.15   0.13     0.01   0.03   0.00
    13   1     0.16   0.11  -0.29     0.05  -0.10   0.03     0.02   0.03   0.02
    14   1     0.15  -0.11  -0.03    -0.17   0.01  -0.10    -0.01  -0.01   0.04
    15   6     0.11  -0.10  -0.04    -0.15   0.01  -0.10    -0.04  -0.02   0.02
    16   1     0.17   0.02  -0.13    -0.33   0.03   0.14    -0.05   0.55  -0.17
    17   1     0.11  -0.11  -0.04    -0.06   0.21   0.05    -0.07  -0.20   0.44
    18   6     0.12  -0.08  -0.10    -0.19   0.11   0.08    -0.03   0.00  -0.07
    19   1     0.08  -0.11  -0.04    -0.15   0.01  -0.15    -0.04  -0.02   0.06
    20   8     0.13  -0.08  -0.03     0.00  -0.14  -0.24     0.02   0.03  -0.03
    21   6     0.12  -0.09  -0.03    -0.02  -0.06  -0.14    -0.01   0.00   0.01
    22   7     0.09  -0.11   0.00    -0.17   0.02  -0.13    -0.04  -0.02   0.03
    23   1     0.19  -0.11   0.01    -0.15   0.04  -0.13    -0.06  -0.05   0.02
    24   8     0.17  -0.08  -0.03     0.12  -0.08  -0.01     0.03   0.02   0.02
    25   1     0.10  -0.14  -0.19    -0.21   0.21   0.21     0.02  -0.34  -0.51
    26   1     0.14  -0.09   0.00     0.08  -0.03   0.11     0.01   0.01   0.05
    27  29    -0.12   0.16   0.19    -0.07   0.02   0.07    -0.01  -0.01   0.00
    28  17    -0.01  -0.04   0.00     0.03   0.06  -0.02    -0.01  -0.02   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    225.5067               245.6170               282.5768
 Red. masses --      5.7845                 1.4432                10.0520
 Frc consts  --      0.1733                 0.0513                 0.4729
 IR Inten    --     11.6321                 4.7644                65.4352
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.21   0.04   0.04     0.02  -0.08   0.09     0.01   0.02  -0.04
     2   6     0.13   0.12  -0.03    -0.06   0.03   0.03     0.09  -0.02   0.06
     3   1     0.24   0.00   0.12     0.31  -0.24   0.56    -0.05   0.06  -0.15
     4   1     0.31   0.02  -0.02     0.02  -0.46  -0.31    -0.06   0.08   0.04
     5   1     0.17   0.05   0.10    -0.20   0.36   0.08     0.09  -0.03  -0.11
     6   6     0.05   0.10  -0.05    -0.03   0.02   0.00     0.14   0.00   0.06
     7   8     0.02   0.12  -0.09     0.02  -0.03  -0.02     0.14   0.01   0.04
     8   8     0.04   0.04  -0.03     0.03   0.02  -0.09     0.17   0.09   0.06
     9   1     0.07   0.02   0.00    -0.04   0.09  -0.07     0.11   0.12   0.01
    10   7     0.09   0.15  -0.01    -0.03   0.01   0.00     0.06  -0.05   0.11
    11   1     0.17   0.14  -0.04    -0.06   0.05  -0.01     0.10  -0.02   0.06
    12   1     0.07   0.16  -0.03    -0.01   0.01   0.01     0.07  -0.15   0.16
    13   1     0.10   0.16   0.02    -0.03   0.00  -0.01     0.16  -0.03  -0.02
    14   1    -0.08   0.10  -0.01     0.01   0.00   0.00     0.19  -0.06   0.10
    15   6    -0.02   0.08  -0.02     0.01   0.00   0.00     0.13  -0.06   0.07
    16   1    -0.06  -0.24   0.14     0.02  -0.02   0.00     0.36  -0.29  -0.12
    17   1    -0.01   0.11  -0.14     0.01   0.00  -0.02     0.07  -0.10  -0.33
    18   6    -0.02   0.03   0.07     0.01  -0.01  -0.01     0.17  -0.12  -0.10
    19   1    -0.06   0.12  -0.25     0.00   0.00   0.00    -0.05  -0.05  -0.07
    20   8    -0.06   0.00  -0.02     0.00   0.00   0.01     0.08   0.07   0.20
    21   6    -0.03   0.04  -0.01     0.01   0.00   0.01     0.07  -0.02   0.11
    22   7     0.01   0.11  -0.07     0.01  -0.01   0.00     0.03  -0.09   0.01
    23   1     0.13   0.24  -0.04     0.01  -0.01   0.00     0.06  -0.01   0.02
    24   8    -0.05   0.00   0.02     0.00   0.00   0.00    -0.01   0.03  -0.02
    25   1     0.00   0.19   0.30     0.01   0.00   0.00     0.12  -0.05  -0.04
    26   1    -0.04   0.04   0.02     0.00   0.00  -0.01    -0.02  -0.06  -0.10
    27  29    -0.06  -0.07   0.02    -0.01   0.00   0.00    -0.27  -0.02  -0.11
    28  17    -0.04  -0.23   0.05     0.00   0.02   0.00     0.03   0.08  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    299.9311               306.3114               337.1071
 Red. masses --      3.1000                 7.1535                 2.0090
 Frc consts  --      0.1643                 0.3955                 0.1345
 IR Inten    --     16.5057                74.8996                15.9409
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.01    -0.14   0.00  -0.07    -0.02   0.11  -0.14
     2   6     0.01   0.01  -0.02    -0.01  -0.05   0.07     0.08   0.01  -0.02
     3   1     0.02   0.02  -0.02    -0.03  -0.04   0.07     0.26   0.06   0.15
     4   1     0.08   0.05   0.04    -0.35  -0.21  -0.22    -0.30  -0.24  -0.41
     5   1     0.04  -0.05   0.05    -0.17   0.27  -0.22    -0.18   0.58  -0.26
     6   6    -0.01   0.01  -0.02     0.05  -0.05   0.07     0.03  -0.01   0.00
     7   8    -0.01   0.01  -0.02     0.05  -0.05   0.06    -0.05   0.05  -0.03
     8   8    -0.01   0.00  -0.01     0.07   0.00   0.05    -0.04  -0.11   0.11
     9   1     0.00  -0.01   0.00     0.02   0.04   0.04     0.04  -0.15   0.16
    10   7     0.00   0.01  -0.01     0.00  -0.07   0.06     0.03   0.01   0.04
    11   1     0.02   0.02  -0.02    -0.03  -0.06   0.07     0.08  -0.01   0.01
    12   1     0.00  -0.01   0.00     0.03  -0.09   0.08     0.01   0.02   0.02
    13   1     0.02   0.02  -0.03     0.03  -0.06   0.01     0.03   0.02   0.06
    14   1     0.11  -0.02  -0.10     0.08  -0.01  -0.09     0.00   0.00   0.01
    15   6     0.10   0.01  -0.06     0.07   0.02  -0.04    -0.01  -0.01   0.00
    16   1    -0.21   0.42   0.22    -0.11   0.23   0.13     0.00   0.00   0.00
    17   1     0.17   0.03   0.59     0.11   0.00   0.36     0.00   0.01  -0.01
    18   6     0.08   0.11   0.20     0.07   0.06   0.12    -0.01   0.00   0.00
    19   1    -0.05  -0.03   0.02     0.06  -0.03   0.18    -0.01   0.00  -0.03
    20   8    -0.01   0.00   0.06     0.00   0.00   0.03     0.00   0.00   0.00
    21   6     0.04   0.00  -0.06     0.03   0.01  -0.04     0.00   0.00   0.00
    22   7    -0.01  -0.06  -0.03     0.01  -0.03   0.00     0.00   0.00   0.00
    23   1     0.00  -0.12  -0.04    -0.11  -0.17  -0.03     0.01   0.02   0.00
    24   8    -0.15  -0.10  -0.12    -0.09  -0.06  -0.07     0.00   0.00   0.00
    25   1     0.20  -0.04   0.06     0.16  -0.04   0.03    -0.02   0.01   0.00
    26   1     0.02   0.03  -0.31     0.02   0.03  -0.19     0.00   0.00   0.01
    27  29    -0.02  -0.04   0.02     0.01   0.19  -0.08     0.00  -0.03   0.01
    28  17     0.01   0.07  -0.01    -0.05  -0.24   0.05     0.00   0.02   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    370.9086               394.7110               499.9820
 Red. masses --      3.0019                 2.7610                 2.8145
 Frc consts  --      0.2433                 0.2534                 0.4145
 IR Inten    --     14.1136                29.1823                 4.4516
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00    -0.08  -0.08  -0.02    -0.08  -0.02  -0.05
     2   6     0.01  -0.01   0.00    -0.06   0.17   0.10     0.02   0.03   0.11
     3   1     0.03   0.01   0.01    -0.35  -0.20  -0.02    -0.22  -0.06  -0.08
     4   1     0.00   0.00  -0.01     0.01  -0.06  -0.04    -0.28  -0.10  -0.07
     5   1    -0.01   0.03   0.00     0.10  -0.26  -0.14     0.09   0.05  -0.31
     6   6     0.00  -0.01   0.00    -0.02   0.15   0.07    -0.07  -0.06   0.04
     7   8     0.00   0.00   0.01     0.01   0.09  -0.13    -0.02  -0.11   0.07
     8   8     0.00   0.00   0.01     0.04  -0.12  -0.01    -0.01   0.05  -0.06
     9   1     0.01   0.00  -0.01    -0.03   0.02   0.33    -0.15   0.14  -0.14
    10   7     0.00   0.00   0.00     0.06  -0.09   0.05     0.17   0.15  -0.08
    11   1     0.01  -0.01   0.00    -0.12   0.25  -0.06     0.04   0.01   0.15
    12   1    -0.01   0.03  -0.01     0.25  -0.34   0.25     0.34   0.02   0.05
    13   1    -0.01   0.01   0.03     0.10  -0.19  -0.33     0.35   0.19  -0.30
    14   1     0.03   0.08  -0.25     0.00   0.01  -0.01     0.00  -0.06  -0.01
    15   6     0.06   0.17  -0.11     0.00   0.01   0.00     0.00  -0.05   0.00
    16   1     0.07  -0.20   0.03     0.00  -0.02   0.00    -0.09   0.09   0.03
    17   1    -0.07  -0.24   0.06    -0.01  -0.01   0.00     0.10   0.08   0.08
    18   6     0.12  -0.09   0.00     0.00  -0.01   0.00    -0.01   0.03   0.03
    19   1    -0.03   0.08   0.50    -0.01   0.01   0.02     0.09  -0.04  -0.10
    20   8    -0.09  -0.07  -0.13     0.00   0.00  -0.01    -0.03   0.00  -0.05
    21   6     0.00   0.13  -0.08     0.00   0.01   0.00    -0.04   0.01  -0.01
    22   7     0.00   0.00   0.15     0.00   0.00   0.00     0.10  -0.02   0.04
    23   1    -0.15  -0.34   0.09    -0.01  -0.01   0.00     0.25   0.06   0.06
    24   8     0.00  -0.05   0.12     0.00   0.00   0.01     0.00   0.02   0.03
    25   1     0.39  -0.17   0.04     0.02  -0.01   0.00    -0.07   0.05   0.02
    26   1     0.10   0.19   0.14     0.00   0.01   0.01    -0.03   0.03   0.08
    27  29    -0.02  -0.01   0.00     0.01  -0.01   0.00    -0.01  -0.02   0.00
    28  17     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    519.1198               530.4747               532.2025
 Red. masses --      2.9704                 2.0325                 1.7826
 Frc consts  --      0.4716                 0.3370                 0.2975
 IR Inten    --      1.3428               134.7414                76.3961
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.02     0.01   0.00  -0.01    -0.03  -0.01   0.01
     2   6    -0.02  -0.02  -0.04     0.03   0.00   0.03    -0.05   0.01  -0.04
     3   1     0.07   0.02   0.03     0.00   0.01  -0.03    -0.01  -0.02   0.04
     4   1     0.09   0.03   0.03    -0.03   0.00   0.00     0.04  -0.01  -0.01
     5   1    -0.05  -0.03   0.12     0.03   0.02  -0.05    -0.05  -0.04   0.06
     6   6     0.04   0.02  -0.01    -0.02  -0.02  -0.01     0.04   0.02   0.03
     7   8     0.02   0.04  -0.03    -0.03  -0.02  -0.01     0.05   0.01   0.03
     8   8     0.02  -0.02   0.03    -0.03   0.04  -0.03     0.05  -0.06   0.05
     9   1     0.07  -0.05   0.06    -0.01  -0.01  -0.15     0.00   0.04   0.27
    10   7    -0.07  -0.06   0.02     0.03   0.00   0.05    -0.04   0.03  -0.11
    11   1    -0.03  -0.01  -0.06     0.05  -0.01   0.05    -0.08   0.01  -0.07
    12   1    -0.12   0.01  -0.03     0.04  -0.11   0.11    -0.04   0.17  -0.19
    13   1    -0.12  -0.06   0.11     0.09  -0.01  -0.06    -0.09   0.05   0.04
    14   1     0.04  -0.17  -0.14     0.00  -0.06  -0.11    -0.05  -0.03   0.03
    15   6     0.03  -0.13  -0.07     0.00  -0.02  -0.06    -0.03  -0.03   0.04
    16   1    -0.21   0.17   0.08     0.00  -0.08  -0.03    -0.01   0.02  -0.02
    17   1     0.29   0.16   0.18     0.00  -0.02  -0.04     0.01   0.05  -0.03
    18   6     0.03   0.04   0.04     0.00  -0.02  -0.04    -0.05   0.01  -0.01
    19   1     0.17  -0.17  -0.26    -0.13  -0.06  -0.16     0.09   0.00  -0.03
    20   8    -0.11   0.05  -0.04    -0.01   0.06   0.07     0.03   0.00  -0.04
    21   6    -0.10   0.05  -0.01     0.02   0.06   0.01     0.01   0.00   0.00
    22   7     0.16  -0.13  -0.05    -0.09  -0.08  -0.13     0.07   0.02   0.07
    23   1     0.35   0.01  -0.02    -0.09  -0.02  -0.12     0.16   0.07   0.08
    24   8     0.03   0.07   0.15    -0.01  -0.03   0.12    -0.03  -0.05   0.00
    25   1    -0.07   0.09   0.07     0.02   0.00   0.01    -0.14   0.04  -0.01
    26   1    -0.16  -0.02   0.43     0.49   0.70  -0.16     0.46   0.59  -0.34
    27  29    -0.01   0.01  -0.01     0.02   0.00   0.01    -0.02   0.00   0.00
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    537.1093               565.1541               631.5788
 Red. masses --      3.3154                 1.2869                 2.8430
 Frc consts  --      0.5635                 0.2422                 0.6682
 IR Inten    --     27.9013               144.5410                14.0263
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.00     0.06   0.03  -0.03    -0.04  -0.02   0.02
     2   6     0.06  -0.02   0.04     0.04  -0.02  -0.02     0.01  -0.02   0.04
     3   1     0.07   0.04  -0.04     0.09   0.07  -0.06    -0.08  -0.03   0.01
     4   1     0.01   0.03   0.04     0.01   0.05   0.01    -0.10  -0.04   0.02
     5   1     0.04   0.03   0.00     0.04   0.03  -0.01     0.01  -0.01  -0.05
     6   6    -0.03  -0.01  -0.05    -0.04  -0.01   0.01     0.01   0.00   0.00
     7   8    -0.08   0.03  -0.08    -0.03  -0.02   0.03    -0.03   0.03  -0.05
     8   8    -0.07   0.08  -0.06     0.01  -0.02  -0.08     0.01   0.02  -0.01
     9   1     0.09  -0.14  -0.44    -0.49   0.57   0.60    -0.02   0.04  -0.02
    10   7     0.01  -0.11   0.21     0.00  -0.03   0.05     0.08  -0.04  -0.03
    11   1     0.11  -0.03   0.07     0.05   0.01  -0.04    -0.03  -0.03   0.04
    12   1    -0.03  -0.23   0.26    -0.05  -0.02   0.03     0.08   0.36  -0.23
    13   1     0.00  -0.16   0.09    -0.04  -0.04   0.08    -0.17  -0.07   0.36
    14   1    -0.06  -0.02   0.08     0.00   0.00   0.00    -0.17   0.00  -0.25
    15   6    -0.03  -0.04   0.07     0.00   0.00   0.00    -0.05   0.03  -0.14
    16   1    -0.04   0.08  -0.01    -0.01   0.01   0.00    -0.28   0.02  -0.01
    17   1     0.04   0.09   0.00     0.01   0.01   0.00    -0.10   0.02   0.04
    18   6    -0.06   0.02   0.01     0.00   0.00   0.00    -0.17  -0.01  -0.03
    19   1     0.25   0.00   0.12     0.03  -0.01   0.02     0.26  -0.01   0.32
    20   8     0.03  -0.02  -0.09     0.00   0.00   0.00     0.00   0.03   0.18
    21   6    -0.01  -0.03  -0.01     0.00   0.00   0.00     0.09   0.04  -0.06
    22   7     0.16   0.07   0.14     0.01   0.00   0.00     0.10   0.04   0.00
    23   1     0.17   0.05   0.14    -0.01  -0.01   0.00    -0.03  -0.26  -0.04
    24   8    -0.02  -0.04  -0.05     0.00   0.00   0.00     0.07  -0.07   0.00
    25   1    -0.19   0.06  -0.01    -0.01   0.00   0.00    -0.14   0.00  -0.01
    26   1     0.25   0.30  -0.27     0.01   0.01   0.00    -0.02  -0.14   0.12
    27  29    -0.01   0.00  -0.02     0.00   0.00   0.00    -0.02  -0.01   0.00
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    637.4110               658.3195               697.9477
 Red. masses --      2.3695                 2.2367                 1.5179
 Frc consts  --      0.5672                 0.5711                 0.4356
 IR Inten    --     54.1009                33.6674                81.5357
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.05   0.06     0.08   0.05  -0.06     0.03   0.01  -0.02
     2   6     0.02  -0.08   0.07     0.00   0.13   0.00     0.01   0.02   0.00
     3   1    -0.12  -0.04   0.02     0.00   0.00  -0.05     0.02   0.01  -0.02
     4   1    -0.20  -0.08   0.07     0.09   0.04  -0.08     0.02   0.02  -0.01
     5   1    -0.03  -0.01  -0.05     0.13   0.02  -0.10     0.03   0.01  -0.02
     6   6     0.05  -0.02  -0.03    -0.11   0.07   0.09    -0.03   0.02   0.03
     7   8    -0.08   0.09  -0.10     0.06  -0.12   0.05     0.01  -0.02   0.00
     8   8     0.04   0.05  -0.01    -0.05  -0.03  -0.03    -0.01   0.00  -0.01
     9   1    -0.09   0.17   0.06     0.09  -0.20  -0.23     0.01  -0.03  -0.06
    10   7     0.12  -0.06  -0.04     0.06  -0.08  -0.01     0.01  -0.04   0.01
    11   1    -0.02  -0.13   0.12    -0.03   0.22  -0.16     0.00   0.05  -0.05
    12   1     0.11   0.50  -0.32     0.06   0.36  -0.23     0.01   0.10  -0.06
    13   1    -0.17  -0.05   0.51    -0.39  -0.23   0.42    -0.08  -0.05   0.14
    14   1     0.08   0.00   0.11     0.02   0.00   0.07    -0.02  -0.03  -0.13
    15   6     0.03  -0.02   0.07     0.01  -0.03   0.03    -0.01   0.04  -0.02
    16   1     0.14  -0.01   0.00     0.04   0.01   0.01     0.01  -0.01  -0.02
    17   1     0.05  -0.01  -0.02     0.06   0.02   0.00    -0.09  -0.04  -0.01
    18   6     0.08   0.00   0.01     0.04   0.00   0.01    -0.03   0.00  -0.01
    19   1    -0.13   0.00  -0.13     0.10  -0.02   0.14    -0.37   0.02  -0.51
    20   8     0.00  -0.02  -0.08     0.00   0.00  -0.03     0.00  -0.03   0.03
    21   6    -0.05  -0.02   0.04    -0.04  -0.02   0.03     0.06   0.06  -0.04
    22   7    -0.06  -0.02  -0.02     0.00   0.01  -0.05    -0.06  -0.06   0.11
    23   1    -0.03   0.10   0.00    -0.22  -0.07  -0.07     0.59   0.27   0.20
    24   8    -0.03   0.04   0.00    -0.01   0.02   0.01     0.00  -0.03  -0.01
    25   1     0.07   0.00   0.00     0.01   0.01   0.01     0.03  -0.03  -0.02
    26   1     0.01   0.07  -0.06     0.02   0.06  -0.02    -0.04  -0.10   0.00
    27  29     0.00   0.00   0.01    -0.01   0.01   0.00     0.01   0.01  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    783.8046               790.5520               856.2448
 Red. masses --      4.3638                 4.1830                 3.0692
 Frc consts  --      1.5795                 1.5403                 1.3258
 IR Inten    --      0.9774                 6.5712                 6.5622
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.05  -0.01  -0.02     0.00   0.00   0.00
     2   6    -0.01   0.03   0.00     0.03  -0.15   0.00     0.00   0.00   0.00
     3   1    -0.05  -0.05   0.05     0.28   0.25  -0.26     0.01   0.01   0.00
     4   1     0.04  -0.02  -0.03    -0.27   0.09   0.20    -0.01   0.00   0.01
     5   1     0.01  -0.03   0.01    -0.06   0.19  -0.01    -0.01   0.00   0.01
     6   6     0.02  -0.02  -0.06    -0.13   0.10   0.34     0.00   0.01   0.00
     7   8     0.02   0.01   0.03    -0.11  -0.04  -0.16     0.01   0.00   0.00
     8   8    -0.03   0.00   0.00     0.17   0.02   0.01    -0.01   0.00   0.00
     9   1    -0.01  -0.01   0.06     0.03   0.07  -0.31     0.00  -0.01   0.01
    10   7     0.02   0.00   0.01    -0.08   0.03  -0.06     0.00   0.00   0.01
    11   1    -0.02  -0.02   0.06     0.11   0.09  -0.32     0.01   0.00  -0.01
    12   1     0.03  -0.01   0.02    -0.19  -0.10  -0.03     0.00   0.01   0.00
    13   1    -0.02  -0.03   0.00     0.15   0.17  -0.09     0.01   0.00   0.01
    14   1    -0.25  -0.17  -0.19    -0.04  -0.02  -0.02     0.30   0.12   0.00
    15   6     0.02  -0.06   0.10     0.00  -0.01   0.02     0.03   0.12  -0.13
    16   1     0.22   0.16  -0.10     0.03   0.03  -0.02    -0.48  -0.21   0.08
    17   1    -0.05   0.06  -0.15    -0.01   0.01  -0.02    -0.29  -0.15   0.15
    18   6    -0.08  -0.02   0.01    -0.01   0.00   0.00    -0.13   0.02  -0.06
    19   1     0.20  -0.12   0.02     0.07  -0.02   0.06    -0.06   0.00   0.00
    20   8     0.05  -0.19  -0.06     0.01  -0.03  -0.01     0.14  -0.07  -0.04
    21   6     0.24   0.30   0.03     0.04   0.04   0.01    -0.02  -0.10   0.20
    22   7     0.04  -0.05  -0.09     0.02   0.00  -0.03     0.06  -0.07  -0.02
    23   1    -0.22   0.00  -0.11    -0.10  -0.03  -0.04     0.25  -0.22  -0.03
    24   8    -0.17   0.08   0.06    -0.03   0.02   0.01    -0.09   0.13   0.05
    25   1    -0.42  -0.03  -0.18    -0.07   0.00  -0.03     0.32   0.01   0.16
    26   1    -0.21  -0.26  -0.16    -0.03  -0.04  -0.03    -0.01  -0.05  -0.28
    27  29     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    868.7836               982.8226               985.0269
 Red. masses --      3.2977                 2.1950                 2.1890
 Frc consts  --      1.4665                 1.2492                 1.2514
 IR Inten    --      5.9402                29.7006                14.4519
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.09   0.06     0.05   0.01   0.02     0.13   0.03   0.05
     2   6     0.06  -0.15  -0.06     0.01  -0.02   0.06     0.03  -0.06   0.15
     3   1     0.21   0.20  -0.16    -0.07  -0.01  -0.04    -0.19  -0.02  -0.11
     4   1    -0.40   0.02   0.30    -0.13  -0.06   0.01    -0.35  -0.17   0.02
     5   1    -0.32   0.11   0.20     0.17   0.06  -0.17     0.47   0.16  -0.47
     6   6    -0.07   0.21  -0.01     0.00   0.02  -0.01     0.00   0.06  -0.02
     7   8     0.18   0.04   0.04     0.02   0.02   0.00     0.06   0.04   0.00
     8   8    -0.14  -0.06  -0.09    -0.02   0.00  -0.01    -0.06  -0.01  -0.03
     9   1     0.12  -0.21   0.18     0.01  -0.02   0.02     0.04  -0.07   0.07
    10   7     0.09   0.04   0.06    -0.05  -0.02  -0.03    -0.13  -0.04  -0.08
    11   1     0.24   0.02  -0.22    -0.03  -0.06   0.09    -0.09  -0.17   0.24
    12   1    -0.04   0.00   0.02    -0.02   0.00  -0.03    -0.08   0.00  -0.09
    13   1     0.24   0.15   0.12     0.01   0.02  -0.04     0.02   0.05  -0.08
    14   1    -0.01  -0.01   0.00    -0.26  -0.08  -0.20     0.09   0.03   0.08
    15   6     0.00   0.00   0.00    -0.06  -0.09  -0.13     0.02   0.03   0.05
    16   1     0.02   0.01   0.00    -0.32   0.15   0.02     0.12  -0.06  -0.01
    17   1     0.01   0.01   0.00     0.65   0.22   0.10    -0.24  -0.08  -0.04
    18   6     0.00   0.00   0.00     0.11  -0.08  -0.05    -0.04   0.03   0.02
    19   1     0.01   0.00   0.01    -0.03   0.09   0.07     0.02  -0.03  -0.01
    20   8    -0.01   0.00   0.00     0.06  -0.04   0.01    -0.02   0.01  -0.01
    21   6     0.00   0.00  -0.01     0.02  -0.02   0.05    -0.01   0.01  -0.02
    22   7     0.00   0.00   0.00    -0.09   0.12   0.06     0.04  -0.04  -0.02
    23   1    -0.02   0.01   0.00     0.06   0.03   0.06    -0.03  -0.02  -0.03
    24   8     0.00   0.00   0.00    -0.04   0.05   0.03     0.01  -0.02  -0.01
    25   1    -0.01   0.00  -0.01    -0.15   0.13   0.10     0.05  -0.05  -0.04
    26   1     0.00   0.00   0.01    -0.02  -0.04  -0.08     0.01   0.02   0.03
    27  29    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1072.4226              1078.9913              1112.0924
 Red. masses --      1.4867                 1.4648                 1.5166
 Frc consts  --      1.0074                 1.0047                 1.1051
 IR Inten    --      3.6798                 2.3712               148.9652
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.01    -0.01   0.10  -0.04     0.02  -0.02  -0.10
     2   6     0.01   0.02   0.00    -0.04  -0.11  -0.03    -0.06  -0.03   0.10
     3   1     0.04   0.03  -0.04    -0.22  -0.20   0.26     0.32   0.09  -0.06
     4   1    -0.07   0.00   0.05     0.42  -0.01  -0.32     0.21   0.15   0.00
     5   1    -0.02   0.03   0.00     0.13  -0.21   0.00    -0.19  -0.03   0.19
     6   6     0.00  -0.01  -0.01    -0.03   0.06   0.06     0.01   0.01   0.00
     7   8     0.00   0.00   0.00     0.02   0.00  -0.01     0.01   0.02   0.00
     8   8     0.00   0.00   0.00    -0.01  -0.01  -0.02    -0.02   0.00  -0.01
     9   1    -0.01   0.01   0.00     0.04  -0.03   0.03     0.02  -0.02   0.04
    10   7    -0.01   0.00  -0.01     0.04   0.00   0.04    -0.05  -0.03  -0.01
    11   1     0.06   0.05  -0.02    -0.35  -0.32   0.12     0.11  -0.02   0.19
    12   1     0.03  -0.01   0.02    -0.14   0.01  -0.03     0.44   0.32   0.00
    13   1    -0.06  -0.04  -0.03     0.32   0.22   0.15     0.17   0.08  -0.11
    14   1    -0.44   0.15  -0.14    -0.06   0.02  -0.03     0.02  -0.11  -0.09
    15   6    -0.06   0.10  -0.05    -0.01   0.02  -0.01    -0.07  -0.04  -0.02
    16   1     0.51   0.19  -0.06     0.09   0.03  -0.01     0.15  -0.09   0.01
    17   1     0.01   0.08  -0.22     0.00   0.01  -0.04    -0.17  -0.07  -0.01
    18   6     0.04  -0.01   0.10     0.01   0.00   0.02     0.04   0.06   0.01
    19   1    -0.09   0.04   0.08    -0.01   0.01   0.02     0.33  -0.18   0.04
    20   8     0.03   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    21   6    -0.04  -0.07   0.03    -0.01  -0.01   0.01     0.01   0.00   0.00
    22   7     0.02  -0.05  -0.03     0.00  -0.01  -0.01    -0.03   0.02   0.00
    23   1     0.30  -0.31  -0.05     0.04  -0.05  -0.01     0.13   0.01   0.01
    24   8    -0.01   0.02   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    25   1    -0.33  -0.07  -0.17    -0.06  -0.01  -0.03     0.24  -0.04  -0.03
    26   1     0.01   0.02  -0.04     0.00   0.00  -0.01     0.00  -0.02  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1113.2925              1181.7063              1189.9945
 Red. masses --      1.5487                 2.8506                 2.8627
 Frc consts  --      1.1309                 2.3453                 2.3885
 IR Inten    --     72.2869               204.2268                81.6664
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.07    -0.07   0.02   0.02    -0.14   0.05   0.03
     2   6     0.04   0.02  -0.07     0.13   0.04   0.00     0.27   0.06   0.03
     3   1    -0.22  -0.06   0.04    -0.12  -0.08   0.15    -0.20  -0.17   0.32
     4   1    -0.15  -0.10   0.00     0.09   0.01  -0.04     0.25   0.04  -0.11
     5   1     0.13   0.02  -0.13    -0.04  -0.07   0.05    -0.11  -0.18   0.15
     6   6     0.00  -0.01   0.00     0.00   0.00   0.02     0.00   0.00   0.04
     7   8    -0.01  -0.01   0.00    -0.01  -0.01   0.00     0.00  -0.02   0.00
     8   8     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.03   0.01  -0.03
     9   1    -0.01   0.01  -0.03    -0.03   0.01  -0.03    -0.06   0.02  -0.06
    10   7     0.03   0.02   0.00    -0.06  -0.05  -0.02    -0.12  -0.09  -0.06
    11   1    -0.07   0.02  -0.13     0.18   0.09  -0.05     0.42   0.13   0.01
    12   1    -0.30  -0.22   0.00    -0.04   0.08  -0.09    -0.01   0.16  -0.16
    13   1    -0.11  -0.05   0.07     0.18   0.11  -0.02     0.29   0.18  -0.09
    14   1    -0.01  -0.16  -0.15     0.37  -0.17  -0.11    -0.17   0.09   0.08
    15   6    -0.12  -0.05  -0.03     0.23  -0.12  -0.10    -0.12   0.06   0.05
    16   1     0.21  -0.13   0.02     0.29   0.02  -0.03    -0.14  -0.01   0.01
    17   1    -0.24  -0.10   0.00    -0.25  -0.02  -0.15     0.12   0.01   0.07
    18   6     0.07   0.09   0.01    -0.10  -0.01   0.09     0.05   0.01  -0.04
    19   1     0.46  -0.27   0.00     0.13   0.03   0.18    -0.06   0.00  -0.06
    20   8     0.01  -0.01   0.01    -0.01   0.01  -0.02     0.00   0.00   0.01
    21   6     0.01   0.00   0.00    -0.02  -0.05  -0.02     0.01   0.02   0.01
    22   7    -0.04   0.02   0.00    -0.11   0.13   0.02     0.06  -0.06  -0.01
    23   1     0.18   0.04   0.03     0.32  -0.07   0.04    -0.15   0.01  -0.03
    24   8    -0.01   0.01   0.01    -0.02   0.04   0.04     0.01  -0.02  -0.02
    25   1     0.37  -0.05  -0.03    -0.32  -0.14  -0.19     0.15   0.07   0.09
    26   1     0.01  -0.04  -0.06    -0.01   0.05   0.04     0.01  -0.03  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1233.8847              1243.4285              1257.4696
 Red. masses --      1.2091                 1.2487                 1.4370
 Frc consts  --      1.0845                 1.1375                 1.3388
 IR Inten    --     68.4679                74.9585               125.5013
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.02   0.04     0.00   0.00   0.01
     2   6     0.01  -0.01   0.00    -0.05   0.04  -0.04     0.00   0.00  -0.01
     3   1    -0.01  -0.01   0.02    -0.04   0.04  -0.10    -0.02   0.00  -0.01
     4   1     0.01   0.00  -0.01    -0.11  -0.03   0.07    -0.03  -0.02   0.00
     5   1     0.00  -0.02   0.01     0.09   0.12  -0.13     0.01   0.00  -0.01
     6   6     0.00   0.00   0.01     0.03  -0.03  -0.03    -0.01   0.00  -0.01
     7   8     0.00   0.00   0.00     0.01   0.01   0.01    -0.02  -0.02   0.00
     8   8     0.00   0.00   0.00     0.00  -0.03   0.03     0.01   0.01   0.00
     9   1     0.02  -0.01   0.02    -0.27   0.12  -0.27     0.14  -0.06   0.14
    10   7     0.00   0.01   0.00    -0.02  -0.06   0.05     0.00  -0.01   0.01
    11   1     0.02  -0.03   0.04    -0.20   0.19  -0.35     0.00   0.01  -0.02
    12   1     0.00  -0.03   0.02     0.05   0.26  -0.10     0.03   0.03   0.00
    13   1    -0.09  -0.05  -0.01     0.57   0.34   0.07     0.04   0.02   0.00
    14   1     0.05   0.22   0.43     0.02   0.03   0.06     0.08   0.00   0.00
    15   6    -0.01   0.01   0.07    -0.01   0.01   0.01     0.02   0.04   0.03
    16   1    -0.13  -0.02   0.00    -0.02   0.00   0.00    -0.12   0.08   0.00
    17   1     0.14   0.02   0.09     0.04   0.01   0.01     0.07   0.02  -0.01
    18   6     0.00  -0.02  -0.04     0.00  -0.01  -0.01     0.01  -0.04  -0.01
    19   1     0.15  -0.06   0.22     0.02  -0.01   0.04     0.19  -0.11   0.07
    20   8     0.00  -0.01   0.00     0.00   0.00   0.00    -0.08   0.04  -0.03
    21   6     0.03   0.04  -0.03     0.00   0.01   0.00    -0.02   0.05   0.08
    22   7    -0.06   0.01  -0.05     0.00   0.00  -0.01    -0.04   0.00  -0.03
    23   1     0.59  -0.39  -0.04     0.06  -0.05  -0.01     0.22  -0.08  -0.01
    24   8    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.07  -0.04   0.02
    25   1     0.02   0.06   0.08     0.00   0.01   0.02    -0.12   0.05   0.05
    26   1    -0.08   0.18   0.26    -0.01   0.02   0.03     0.22  -0.50  -0.68
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1258.2979              1304.8451              1317.6101
 Red. masses --      1.3579                 1.4543                 1.4619
 Frc consts  --      1.2667                 1.4589                 1.4954
 IR Inten    --    158.3885                81.3904                59.7940
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.03     0.00   0.00   0.00     0.00   0.05   0.07
     2   6    -0.01   0.02  -0.04     0.00   0.00   0.00    -0.02  -0.07  -0.14
     3   1    -0.08   0.00  -0.03     0.01   0.00   0.00    -0.21  -0.05   0.06
     4   1    -0.14  -0.07  -0.01     0.00   0.00   0.00    -0.04  -0.12  -0.10
     5   1     0.06   0.01  -0.04    -0.01   0.00   0.01     0.21  -0.03  -0.16
     6   6    -0.03   0.01  -0.05     0.00   0.00   0.00    -0.04   0.03   0.00
     7   8    -0.07  -0.07   0.01     0.00   0.00   0.00     0.01   0.00   0.00
     8   8     0.05   0.06  -0.02     0.00   0.00   0.00     0.03  -0.02   0.03
     9   1     0.60  -0.24   0.59     0.00   0.00   0.00    -0.13   0.07  -0.15
    10   7    -0.01  -0.03   0.03     0.00   0.00   0.00    -0.03   0.02   0.05
    11   1     0.01   0.07  -0.11     0.01   0.00   0.01     0.39  -0.07   0.08
    12   1     0.12   0.17  -0.03    -0.01  -0.01   0.00     0.61   0.30   0.15
    13   1     0.23   0.12   0.00     0.00   0.00   0.00    -0.18  -0.17  -0.23
    14   1    -0.01   0.00   0.01     0.23  -0.07  -0.25     0.00  -0.01  -0.02
    15   6    -0.01   0.00   0.00     0.02   0.15   0.01     0.01   0.00   0.00
    16   1     0.02  -0.01   0.00    -0.05   0.14  -0.03     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.21   0.08  -0.03     0.00   0.00   0.00
    18   6     0.00   0.01   0.00    -0.02  -0.08   0.00     0.00   0.00   0.00
    19   1    -0.04   0.03  -0.01     0.55  -0.41  -0.12     0.00  -0.01  -0.01
    20   8     0.02  -0.01   0.01     0.02  -0.01   0.00     0.00   0.00   0.00
    21   6     0.01  -0.01  -0.02    -0.03  -0.01   0.04     0.00   0.00   0.00
    22   7     0.01   0.00   0.00    -0.05  -0.04   0.01     0.00   0.00   0.00
    23   1    -0.05   0.01   0.00    -0.08   0.32   0.06    -0.02   0.02   0.00
    24   8    -0.02   0.01   0.00     0.00  -0.02  -0.05     0.00   0.00   0.00
    25   1     0.02  -0.01  -0.01    -0.22   0.02   0.03     0.00   0.00   0.00
    26   1    -0.05   0.11   0.15    -0.07   0.20   0.27     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1368.4277              1380.3211              1423.9975
 Red. masses --      1.6002                 1.5538                 2.0736
 Frc consts  --      1.7655                 1.7443                 2.4774
 IR Inten    --    122.4876                60.1355               360.2235
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.08   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.07   0.11  -0.09    -0.01   0.00   0.01
     3   1     0.00   0.00  -0.01     0.04   0.02  -0.12     0.00   0.00   0.00
     4   1    -0.01   0.00   0.01    -0.11   0.05   0.17     0.00   0.00  -0.01
     5   1    -0.01   0.01   0.00    -0.16   0.15   0.05     0.00  -0.01   0.00
     6   6    -0.01   0.00   0.00    -0.08   0.06  -0.03    -0.01   0.00  -0.01
     7   8     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.05  -0.01   0.04     0.00   0.00   0.00
     9   1    -0.01   0.00  -0.01    -0.06   0.05  -0.08     0.00   0.00   0.00
    10   7     0.00   0.00   0.00    -0.01  -0.03   0.01     0.00   0.00   0.00
    11   1    -0.01  -0.04   0.05    -0.35  -0.52   0.64     0.05   0.02   0.01
    12   1    -0.01   0.01  -0.01    -0.01   0.08  -0.04    -0.03  -0.02   0.00
    13   1    -0.03  -0.02  -0.01     0.11   0.04  -0.03     0.00   0.00   0.01
    14   1     0.68   0.17   0.49    -0.04  -0.02  -0.03     0.65  -0.33  -0.15
    15   6    -0.12   0.02  -0.08     0.01   0.00   0.00    -0.12  -0.04  -0.04
    16   1     0.13   0.17  -0.02    -0.01  -0.01   0.00     0.06   0.04   0.02
    17   1     0.12   0.09  -0.16    -0.01  -0.01   0.01    -0.02   0.02  -0.13
    18   6     0.01  -0.05   0.06     0.00   0.00   0.00     0.03  -0.01   0.05
    19   1     0.03  -0.04  -0.10    -0.01   0.01   0.01    -0.30   0.25   0.02
    20   8     0.00   0.00   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    21   6     0.05  -0.03  -0.12     0.00   0.00   0.01    -0.04   0.13   0.18
    22   7     0.02  -0.01   0.02     0.00   0.00   0.00     0.04   0.04  -0.02
    23   1    -0.14   0.08   0.02     0.01  -0.01   0.00     0.06  -0.25  -0.06
    24   8    -0.03   0.04   0.06     0.00   0.00   0.00     0.04  -0.07  -0.09
    25   1    -0.11  -0.06  -0.03     0.01   0.00   0.00    -0.08  -0.07  -0.09
    26   1     0.03  -0.12  -0.19     0.00   0.01   0.01    -0.03   0.14   0.24
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1442.7866              1480.2674              1488.3624
 Red. masses --      1.7051                 1.3296                 1.3035
 Frc consts  --      2.0912                 1.7165                 1.7013
 IR Inten    --    232.5498                36.2470                50.8017
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.01     0.00   0.00   0.00    -0.08  -0.04   0.08
     2   6    -0.10  -0.01   0.04     0.00   0.00   0.00    -0.03   0.04  -0.04
     3   1    -0.09  -0.04   0.03     0.01   0.01  -0.02     0.23   0.37  -0.36
     4   1     0.01  -0.01  -0.04     0.02  -0.01  -0.01     0.50  -0.08  -0.21
     5   1    -0.02  -0.01   0.06     0.01   0.01  -0.01     0.18   0.19  -0.38
     6   6    -0.11   0.06  -0.12     0.01   0.00   0.01     0.04  -0.01   0.06
     7   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     8   8     0.08  -0.02   0.07     0.00   0.00   0.00    -0.03   0.01  -0.03
     9   1    -0.08   0.07  -0.10     0.00   0.00   0.01     0.06  -0.04   0.08
    10   7     0.04  -0.04  -0.03     0.00   0.00   0.00     0.01  -0.02  -0.01
    11   1     0.72   0.15   0.28     0.01  -0.01   0.01     0.23  -0.05   0.23
    12   1    -0.35  -0.21  -0.10     0.00   0.00   0.00    -0.11  -0.05  -0.03
    13   1     0.20   0.14   0.21    -0.01  -0.01   0.00     0.07   0.04   0.06
    14   1    -0.03   0.01   0.00     0.21  -0.34  -0.38     0.00   0.00   0.00
    15   6     0.00   0.00   0.01    -0.02   0.03   0.09     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.41   0.12  -0.18    -0.04  -0.01   0.01
    17   1     0.00   0.00   0.01     0.30   0.11   0.24    -0.03  -0.02   0.00
    18   6     0.00   0.00   0.00    -0.09  -0.03  -0.04     0.01   0.00   0.00
    19   1     0.01   0.00   0.01    -0.13   0.12   0.05     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.00  -0.01  -0.01     0.01  -0.06  -0.06     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01   0.02  -0.03     0.00   0.00   0.00
    23   1     0.01   0.00   0.00     0.10  -0.15  -0.04     0.00   0.00   0.00
    24   8     0.00   0.00   0.01    -0.01   0.02   0.03     0.00   0.00   0.00
    25   1     0.01   0.01   0.01     0.31   0.09   0.32    -0.04   0.01  -0.02
    26   1     0.00  -0.01  -0.02     0.00  -0.06  -0.07     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1495.7029              1510.7371              1546.5102
 Red. masses --      1.3873                 1.7481                 1.1584
 Frc consts  --      1.8285                 2.3506                 1.6323
 IR Inten    --     27.8855               111.1508                52.5476
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.10   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.07  -0.04   0.07     0.00   0.00   0.00
     3   1     0.03   0.03  -0.02     0.55   0.18   0.17    -0.02   0.01  -0.02
     4   1     0.04   0.00  -0.01     0.21   0.09   0.00     0.01  -0.01  -0.02
     5   1     0.02   0.01  -0.04     0.33  -0.23  -0.35    -0.01   0.01   0.01
     6   6     0.00   0.00   0.00    -0.11   0.05  -0.13     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.07  -0.01   0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.04  -0.06     0.00   0.00   0.00
    10   7     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.33   0.05  -0.30     0.00   0.00  -0.01
    12   1    -0.01   0.00   0.00     0.07  -0.01   0.05     0.00   0.00   0.00
    13   1     0.02   0.01   0.00    -0.11  -0.05  -0.02     0.00   0.00   0.00
    14   1    -0.20   0.26   0.28     0.02  -0.02  -0.02    -0.04   0.17   0.21
    15   6     0.04  -0.04  -0.07     0.00   0.00   0.00     0.00  -0.03  -0.08
    16   1     0.30   0.04  -0.09     0.00   0.00   0.00     0.43   0.08  -0.15
    17   1     0.37   0.35  -0.14    -0.02  -0.02   0.01    -0.16  -0.28   0.46
    18   6    -0.11   0.00   0.02     0.00   0.00   0.00     0.00  -0.01  -0.04
    19   1     0.07  -0.07  -0.04    -0.01   0.00   0.00     0.04  -0.04  -0.04
    20   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02   0.06   0.08     0.00   0.00  -0.01    -0.01   0.04   0.05
    22   7    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00  -0.01   0.02
    23   1    -0.09   0.10   0.03     0.00  -0.01   0.00    -0.08   0.08   0.02
    24   8     0.02  -0.03  -0.03     0.00   0.00   0.00     0.01  -0.02  -0.02
    25   1     0.55  -0.25  -0.02    -0.03   0.02   0.01    -0.23   0.39   0.40
    26   1     0.02   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1551.9008              1553.3133              1567.0206
 Red. masses --      1.1591                 1.0418                 1.0896
 Frc consts  --      1.6447                 1.4810                 1.5764
 IR Inten    --     93.6907                25.3959                29.4836
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.03     0.00   0.00   0.00     0.01  -0.04   0.00
     2   6    -0.05   0.02  -0.05     0.00   0.00   0.00     0.02  -0.04   0.03
     3   1     0.26  -0.22   0.52     0.01  -0.02   0.03    -0.37  -0.19  -0.01
     4   1    -0.13   0.38   0.44    -0.01   0.03   0.03     0.43   0.32   0.20
     5   1     0.23   0.00  -0.33     0.01   0.01  -0.02    -0.19   0.62  -0.19
     6   6     0.05  -0.01   0.05     0.00   0.00   0.00    -0.03   0.01  -0.03
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.02   0.00  -0.02     0.00   0.00   0.00     0.01   0.00   0.01
     9   1     0.04  -0.03   0.05     0.00   0.00   0.00     0.03   0.00   0.03
    10   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    11   1     0.18  -0.03   0.15     0.01   0.00   0.01    -0.04   0.05  -0.15
    12   1    -0.06  -0.01  -0.02     0.00   0.00   0.00     0.04   0.01   0.02
    13   1     0.06   0.03   0.02     0.01   0.00   0.00    -0.07  -0.05  -0.03
    14   1     0.00   0.01   0.01    -0.08  -0.01   0.00     0.00   0.00  -0.01
    15   6     0.00   0.00   0.00     0.01  -0.02   0.01     0.00   0.00   0.00
    16   1     0.03  -0.05   0.00    -0.17   0.66  -0.09     0.00   0.00   0.00
    17   1     0.02   0.00   0.05    -0.32  -0.07  -0.44     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02  -0.04   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    23   1     0.00   0.01   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.03   0.00  -0.01     0.25   0.14   0.35     0.00   0.00  -0.01
    26   1     0.00   0.00   0.00     0.00   0.05   0.04     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1716.9436              1725.2214              1814.2313
 Red. masses --      1.0928                 1.0882                 8.4607
 Frc consts  --      1.8980                 1.9082                16.4075
 IR Inten    --    122.9016                38.6177               767.1770
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.01  -0.02     0.00  -0.01   0.01    -0.01  -0.06   0.05
     3   1    -0.02  -0.01   0.00     0.01   0.01   0.00     0.02   0.02  -0.02
     4   1    -0.01   0.00   0.01     0.01   0.00  -0.01     0.01  -0.03  -0.02
     5   1    -0.01   0.01   0.00     0.00  -0.01   0.00     0.00  -0.03   0.03
     6   6     0.02   0.01   0.00    -0.01  -0.01   0.00     0.45   0.49  -0.10
     7   8    -0.01  -0.01   0.00     0.01   0.01   0.00    -0.25  -0.29   0.06
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.05   0.02
     9   1    -0.01   0.00  -0.01     0.01   0.00   0.01    -0.35   0.16  -0.35
    10   7    -0.03   0.00  -0.06     0.02   0.00   0.03     0.01   0.01   0.01
    11   1    -0.03  -0.01   0.00     0.01   0.01   0.00     0.00  -0.02   0.01
    12   1     0.42  -0.36   0.33    -0.19   0.16  -0.15    -0.13   0.10  -0.10
    13   1    -0.01   0.22   0.59    -0.01  -0.11  -0.27    -0.08  -0.11  -0.21
    14   1     0.02   0.00   0.01     0.03  -0.02  -0.01     0.00   0.00  -0.01
    15   6    -0.01   0.00   0.00    -0.02   0.00  -0.01    -0.01   0.00  -0.01
    16   1     0.00   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.05   0.07   0.29    -0.11   0.15   0.62    -0.01   0.01   0.03
    20   8     0.00   0.00   0.00     0.01   0.00   0.00    -0.03   0.02  -0.02
    21   6    -0.01   0.00   0.00    -0.01   0.01   0.00     0.06  -0.03   0.03
    22   7     0.00  -0.02  -0.02     0.00  -0.05  -0.04     0.00   0.00   0.00
    23   1     0.09   0.28   0.03     0.20   0.59   0.07     0.01   0.04   0.01
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    25   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.01   0.03   0.05
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1851.7186              3148.7326              3149.3921
 Red. masses --      9.4330                 1.0366                 1.0368
 Frc consts  --     19.0568                 6.0551                 6.0587
 IR Inten    --    587.7343                13.2589                 9.5952
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01  -0.03
     2   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01   0.02   0.01    -0.22   0.50   0.31
     4   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.14  -0.35   0.33
     5   1     0.00   0.00   0.00    -0.02  -0.01  -0.01    -0.42  -0.23  -0.35
     6   6    -0.05  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.03   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.04  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.05  -0.04
    12   1     0.03  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    13   1     0.00   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.00  -0.03     0.01   0.05  -0.03     0.00   0.00   0.00
    15   6    -0.04   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02   0.03  -0.02    -0.11  -0.09  -0.48     0.00   0.00   0.02
    17   1    -0.02  -0.01  -0.02    -0.30   0.50   0.18     0.01  -0.02  -0.01
    18   6     0.00   0.00   0.00     0.05   0.01   0.00     0.00   0.00   0.00
    19   1    -0.02   0.03   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    20   8    -0.35   0.18  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.58  -0.29   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.03   0.18   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   8    -0.04   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.03   0.01   0.02    -0.16  -0.48   0.35     0.01   0.02  -0.01
    26   1    -0.11   0.27   0.39     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3166.4008              3166.7015              3225.5168
 Red. masses --      1.0856                 1.0849                 1.1036
 Frc consts  --      6.4128                 6.4097                 6.7648
 IR Inten    --      4.1502                 4.7299                22.7406
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02  -0.07  -0.04     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.01  -0.04  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.02  -0.05   0.05     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.08  -0.04  -0.06     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01  -0.03  -0.02    -0.29   0.79   0.52     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14   1     0.22   0.81  -0.52     0.01   0.03  -0.02     0.02   0.07  -0.04
    15   6    -0.02  -0.07   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    16   1     0.02   0.02   0.06     0.00   0.00   0.00     0.10   0.06   0.38
    17   1     0.05  -0.08  -0.03     0.00   0.00   0.00    -0.40   0.63   0.23
    18   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.01  -0.09  -0.03
    19   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.01  -0.04   0.03     0.00   0.00   0.00     0.13   0.35  -0.28
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3227.2687              3238.2356              3238.3533
 Red. masses --      1.1036                 1.1050                 1.1050
 Frc consts  --      6.7724                 6.8272                 6.8273
 IR Inten    --     19.5129                10.2112                 7.9850
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.04  -0.08     0.00   0.00   0.00     0.04  -0.08   0.02
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     3   1    -0.19   0.39   0.23     0.00   0.00   0.00    -0.21   0.46   0.30
     4   1     0.08  -0.25   0.21     0.00   0.00   0.00    -0.21   0.56  -0.53
     5   1     0.58   0.30   0.46     0.00   0.00   0.00    -0.03  -0.03  -0.02
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.03   0.07   0.05     0.00   0.00   0.00    -0.03   0.06   0.04
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.02  -0.07   0.05     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.19   0.15   0.73     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.03  -0.09     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.17  -0.49   0.35     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3601.6291              3606.6087              3676.8783
 Red. masses --      1.0547                 1.0565                 1.0922
 Frc consts  --      8.0609                 8.0968                 8.6995
 IR Inten    --     42.1566                51.6711                77.5586
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.01     0.00   0.00  -0.06     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    12   1     0.03  -0.04  -0.07    -0.30   0.40   0.73    -0.01   0.01   0.02
    13   1    -0.03   0.04  -0.01     0.24  -0.37   0.10    -0.02   0.03  -0.01
    14   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.41   0.70  -0.14     0.04   0.07  -0.01    -0.28  -0.46   0.07
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.02  -0.05  -0.03     0.00   0.00   0.00     0.02   0.04  -0.06
    23   1    -0.06  -0.08   0.54    -0.01  -0.01   0.05    -0.06  -0.11   0.82
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3690.6552              3937.8259              3948.0573
 Red. masses --      1.0892                 1.0670                 1.0670
 Frc consts  --      8.7412                 9.7484                 9.7991
 IR Inten    --     75.2051               253.3065               214.2674
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.04  -0.05   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.63   0.75  -0.20     0.00  -0.01   0.00
    10   7     0.04  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.15   0.18   0.38     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.46   0.72  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.03  -0.03
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.01   0.00   0.00     0.81  -0.39   0.43
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  7 and mass  14.00307
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2566.860125181.677526198.73224
           X            0.99991   0.01332  -0.00139
           Y           -0.01336   0.99942  -0.03121
           Z            0.00097   0.03123   0.99951
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03374     0.01672     0.01397
 Rotational constants (GHZ):           0.70309     0.34829     0.29115
 Zero-point vibrational energy     611452.2 (Joules/Mol)
                                  146.14059 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     19.58    52.76    65.35    81.87   136.77
          (Kelvin)            164.19   175.51   205.75   231.66   262.16
                              282.95   312.53   324.45   353.39   406.56
                              431.53   440.71   485.02   533.65   567.90
                              719.36   746.90   763.23   765.72   772.78
                              813.13   908.70   917.09   947.17  1004.19
                             1127.72  1137.43  1231.94  1249.98  1414.06
                             1417.23  1542.98  1552.43  1600.05  1601.78
                             1700.21  1712.13  1775.28  1789.01  1809.22
                             1810.41  1877.38  1895.74  1968.86  1985.97
                             2048.81  2075.85  2129.77  2141.42  2151.98
                             2173.61  2225.08  2232.84  2234.87  2254.59
                             2470.30  2482.21  2610.27  2664.21  4530.32
                             4531.27  4555.74  4556.17  4640.79  4643.31
                             4659.09  4659.26  5181.93  5189.10  5290.20
                             5310.02  5665.65  5680.37
 
 Zero-point correction=                           0.232890 (Hartree/Particle)
 Thermal correction to Energy=                    0.249995
 Thermal correction to Enthalpy=                  0.250939
 Thermal correction to Gibbs Free Energy=         0.184994
 Sum of electronic and zero-point Energies=          -2747.352300
 Sum of electronic and thermal Energies=             -2747.335195
 Sum of electronic and thermal Enthalpies=           -2747.334251
 Sum of electronic and thermal Free Energies=        -2747.400196
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.874             59.900            138.793
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.778
 Vibrational            155.097             53.939             61.893
 Vibration     1          0.593              1.986              7.399
 Vibration     2          0.594              1.982              5.431
 Vibration     3          0.595              1.979              5.008
 Vibration     4          0.596              1.975              4.562
 Vibration     5          0.603              1.953              3.553
 Vibration     6          0.607              1.938              3.198
 Vibration     7          0.609              1.931              3.069
 Vibration     8          0.616              1.910              2.763
 Vibration     9          0.622              1.890              2.538
 Vibration    10          0.630              1.864              2.306
 Vibration    11          0.636              1.845              2.164
 Vibration    12          0.646              1.815              1.982
 Vibration    13          0.650              1.802              1.914
 Vibration    14          0.660              1.770              1.762
 Vibration    15          0.682              1.706              1.518
 Vibration    16          0.692              1.674              1.417
 Vibration    17          0.697              1.662              1.382
 Vibration    18          0.718              1.601              1.226
 Vibration    19          0.743              1.532              1.076
 Vibration    20          0.762              1.481              0.982
 Vibration    21          0.855              1.250              0.658
 Vibration    22          0.874              1.208              0.612
 Vibration    23          0.885              1.183              0.586
 Vibration    24          0.887              1.179              0.582
 Vibration    25          0.892              1.168              0.572
 Vibration    26          0.921              1.107              0.514
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.810269D-85        -85.091371       -195.930122
 Total V=0       0.107225D+23         22.030296         50.726632
 Vib (Bot)       0.691609-100       -100.160139       -230.627243
 Vib (Bot)    1  0.152278D+02          1.182638          2.723124
 Vib (Bot)    2  0.564414D+01          0.751598          1.730618
 Vib (Bot)    3  0.455339D+01          0.658335          1.515872
 Vib (Bot)    4  0.363012D+01          0.559921          1.289265
 Vib (Bot)    5  0.216096D+01          0.334647          0.770553
 Vib (Bot)    6  0.179309D+01          0.253602          0.583940
 Vib (Bot)    7  0.167445D+01          0.223871          0.515483
 Vib (Bot)    8  0.142073D+01          0.152513          0.351173
 Vib (Bot)    9  0.125521D+01          0.098717          0.227305
 Vib (Bot)   10  0.110146D+01          0.041968          0.096634
 Vib (Bot)   11  0.101518D+01          0.006543          0.015066
 Vib (Bot)   12  0.911673D+00         -0.040161         -0.092474
 Vib (Bot)   13  0.875106D+00         -0.057939         -0.133410
 Vib (Bot)   14  0.796256D+00         -0.098947         -0.227834
 Vib (Bot)   15  0.679460D+00         -0.167836         -0.386458
 Vib (Bot)   16  0.634093D+00         -0.197847         -0.455560
 Vib (Bot)   17  0.618638D+00         -0.208563         -0.480235
 Vib (Bot)   18  0.551823D+00         -0.258200         -0.594528
 Vib (Bot)   19  0.490542D+00         -0.309324         -0.712245
 Vib (Bot)   20  0.453303D+00         -0.343611         -0.791195
 Vib (Bot)   21  0.328723D+00         -0.483169         -1.112539
 Vib (Bot)   22  0.311188D+00         -0.506977         -1.167357
 Vib (Bot)   23  0.301349D+00         -0.520930         -1.199485
 Vib (Bot)   24  0.299887D+00         -0.523042         -1.204349
 Vib (Bot)   25  0.295783D+00         -0.529027         -1.218130
 Vib (Bot)   26  0.273627D+00         -0.562841         -1.295990
 Vib (V=0)       0.915225D+07          6.961528         16.029511
 Vib (V=0)    1  0.157360D+02          1.196895          2.755953
 Vib (V=0)    2  0.616624D+01          0.790021          1.819090
 Vib (V=0)    3  0.508076D+01          0.705929          1.625461
 Vib (V=0)    4  0.416439D+01          0.619551          1.426569
 Vib (V=0)    5  0.271805D+01          0.434258          0.999915
 Vib (V=0)    6  0.236150D+01          0.373187          0.859296
 Vib (V=0)    7  0.224750D+01          0.351701          0.809821
 Vib (V=0)    8  0.200615D+01          0.302363          0.696217
 Vib (V=0)    9  0.185113D+01          0.267438          0.615798
 Vib (V=0)   10  0.170963D+01          0.232902          0.536278
 Vib (V=0)   11  0.163163D+01          0.212622          0.489581
 Vib (V=0)   12  0.153978D+01          0.187459          0.431641
 Vib (V=0)   13  0.150787D+01          0.178365          0.410701
 Vib (V=0)   14  0.144023D+01          0.158431          0.364800
 Vib (V=0)   15  0.134360D+01          0.128271          0.295354
 Vib (V=0)   16  0.130751D+01          0.116445          0.268125
 Vib (V=0)   17  0.129543D+01          0.112415          0.258845
 Vib (V=0)   18  0.124465D+01          0.095048          0.218857
 Vib (V=0)   19  0.120045D+01          0.079344          0.182697
 Vib (V=0)   20  0.117490D+01          0.069999          0.161179
 Vib (V=0)   21  0.109838D+01          0.040753          0.093837
 Vib (V=0)   22  0.108893D+01          0.037000          0.085195
 Vib (V=0)   23  0.108379D+01          0.034945          0.080465
 Vib (V=0)   24  0.108304D+01          0.034643          0.079769
 Vib (V=0)   25  0.108094D+01          0.033800          0.077828
 Vib (V=0)   26  0.106998D+01          0.029374          0.067635
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.325038D+07          6.511934         14.994282
 
                                                        Ala_RS_Cis_Neu_CuCl_3
                                                             IR Spectrum
 
     33      33 33      33333333                                     1111111111111111111111111111                                    
     99      66 66      22221111                                     88775555544444333322221111009988776666555555333332222111111     
     43      97 00      33226644                                     5121655419884286105543981177886598953363331097300842198642195431
     88      17 72      88767699                                     2457732716803408858734023292539614887257209051760366772132457574
 
     XX      XX XX      XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX      XX                                                      XX X  X X   XXXXXXXXXXXXXX        X   X XX     X X              
     XX                                                              XX X    X   XX X  XX   X X            X  X                      
     XX                                                              XX          XX    X    X X            X  X                      
     XX                                                              XX          XX         X                                        
     XX                                                              XX          XX                                                  
      X                                                              XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001027   -0.000000008    0.000003306
      2        6           0.000000959    0.000001476    0.000002765
      3        1          -0.000001950   -0.000000484    0.000005348
      4        1          -0.000001356   -0.000000445    0.000001659
      5        1           0.000000581    0.000001438    0.000003862
      6        6           0.000001442    0.000002373    0.000004254
      7        8           0.000001190    0.000001969    0.000005409
      8        8           0.000002307    0.000003585    0.000005783
      9        1           0.000003350    0.000004197    0.000006264
     10        7          -0.000000401    0.000000172    0.000001804
     11        1           0.000002061    0.000002206    0.000001077
     12        1          -0.000002516   -0.000001801    0.000002622
     13        1          -0.000001519   -0.000002615   -0.000000472
     14        1          -0.000000663   -0.000000789   -0.000005225
     15        6          -0.000000376   -0.000001119   -0.000003947
     16        1          -0.000002433   -0.000003631   -0.000005645
     17        1           0.000000142   -0.000000446   -0.000007895
     18        6          -0.000000825   -0.000001369   -0.000005657
     19        1          -0.000002160   -0.000001938   -0.000000055
     20        8           0.000002139    0.000002106   -0.000000745
     21        6           0.000002059    0.000001955   -0.000003556
     22        7          -0.000001934   -0.000001677   -0.000001170
     23        1          -0.000003422   -0.000002991   -0.000001192
     24        8           0.000003680    0.000001327   -0.000005147
     25        1          -0.000000128   -0.000001633   -0.000004328
     26        1           0.000002825   -0.000001006   -0.000006048
     27       29          -0.000000838   -0.000001105    0.000001787
     28       17          -0.000001186    0.000000254    0.000005144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007895 RMS     0.000002889
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 27 01:09:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0312\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\27-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Cis_Neu_C
 uCl_3\\1,2\C,-3.1596869043,2.2290443167,-0.956154915\C,-2.0074862432,1
 .587911041,-0.1916161274\H,-3.6772385255,1.5035534108,-1.5763551636\H,
 -2.7659272812,3.0142571763,-1.5916724811\H,-3.8787471939,2.6954376731,
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 5,-0.5828453683,0.7697705436\O,-3.4928506967,0.524936913,1.4312626316\
 H,-3.971634902,1.3490375477,1.3184968147\N,-0.9330398976,1.0949494281,
 -1.0659517207\H,-1.5704625383,2.3222607049,0.4827289305\H,-1.319199882
 ,0.8083170866,-1.9569242115\H,-0.2985012601,1.8510270365,-1.2757807569
 \H,2.6126808665,1.5292510238,-0.9199453623\C,2.72792277,0.5505080982,-
 0.458797327\H,4.4271180263,-0.0225453329,-1.6276503385\H,4.870696066,0
 .855241194,-0.1887241618\C,4.1840743174,0.1110221785,-0.5794368146\H,2
 .1795597974,-1.3187642212,-1.0926900256\O,1.1898054668,0.3213422399,1.
 3685042519\C,2.2617797567,0.7259483515,0.9789473047\N,1.8101335345,-0.
 377707659,-1.1378027422\H,1.7643624712,-0.1483026814,-2.1204817003\O,3
 .0394264296,1.3791902117,1.8112846069\H,4.3548810775,-0.8265657229,-0.
 0590207237\H,3.8657353021,1.6699660235,1.4212770439\Cu,-0.0320216013,-
 0.6030698907,-0.2768392077\Cl,0.1959091472,-2.8663044499,-0.1316079075
 \\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5851901\S2=0.752864\S2-1
 =0.\S2A=0.750007\RMSD=3.086e-09\RMSF=2.889e-06\ZeroPoint=0.2328899\The
 rmal=0.2499951\Dipole=0.7964176,6.5485349,-3.4190711\DipoleDeriv=-0.02
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 299217,-0.0108,0.0146761,0.0444594,0.3497148,0.064129,0.185663,0.19073
 6,0.3567097,0.192582,0.3199442,0.1652126,0.12003,0.0589231,0.0171832,0
 .0109265,0.0441643,0.104306,-0.0256425,0.0522249,-0.0238978,-0.0892707
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 0838937,-0.0928729,0.0634365,0.0009383,-0.0304854,-0.0458116,-0.063835
 7,0.0618774,-0.0320121,-0.0059305,-0.0501715,-0.0154098,0.287662,0.113
 5873,-0.0605552,0.0440217,0.2791041,-0.0241355,-0.0755343,-0.0349522,0
 .2316543,-1.7596249,-0.5226956,0.0060674,-0.4986656,-0.7841462,-0.1156
 453,0.2679855,-0.0375229,-0.9359761,2.1899887,0.8887757,0.127819,0.927
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 905413,0.0302251,-0.2533719,-0.5534458,-0.086313,0.0532651,-0.0775775,
 -0.5084552,0.2818797,-0.0416046,0.0488867,-0.0518901,0.2029664,0.00035
 37,-0.0125336,-0.0072703,0.2383082,-1.176784,-0.4323878,-0.3406658,-0.
 5506412,-0.8458467,-0.3258155,-0.6245725,-0.4659347,-0.8942838,0.03836
 85,-0.0180781,0.0247947,0.0495578,-0.0553411,0.0752579,-0.0068206,0.09
 58106,0.055503,0.4672778,0.0263089,0.0504015,0.0352975,0.4790527,0.051
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 8,-0.6871747\Polar=168.8486725,-4.6040162,160.5088179,-6.736231,-0.545
 8324,136.6193197\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\0.55916617,0.038
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 0.56921229,-0.11571736,-0.08956036,-0.07482236,-0.01325467,-0.01634534
 ,-0.01536038,0.12413851,-0.09082160,-0.18522059,-0.11083857,0.01053597
 ,0.01157847,0.01174809,0.09532901,0.19586930,-0.07539388,-0.10835855,-
 0.14308368,-0.00768682,-0.01113418,-0.01247381,0.08610625,0.11760772,0
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 01468422,0.01358796,0.08277072,0.21481617,0.06128648,0.12249481,-0.149
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 TO BEHOLD HARMS OF OUR OWN HANDS DOING,
 WHERE NONE BESIDE US WROUGHT,
 CAUSES SHARP RUING...

                                         SOPHOCLES
 Job cpu time:       6 days 12 hours 30 minutes 55.4 seconds.
 File lengths (MBytes):  RWF=   1277 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 27 01:09:15 2021.
